N',N'-diethyl-N-(2-nitrophenyl)pentane-1,5-diamine;N',N'-dimethyl-N-(2-nitrophenyl)hexane-1,6-diamine;2-[2-hydroxyethyl-[5-(2-nitroanilino)pentyl]amino]ethanol;N-(6-morpholin-4-ylhexyl)-2-nitroaniline;2-nitro-N-(5-piperidin-1-ylpentyl)aniline

C76H123N15O13 — CID 159542591

IUPACN',N'-diethyl-N-(2-nitrophenyl)pentane-1,5-diamine;N',N'-dimethyl-N-(2-nitrophenyl)hexane-1,6-diamine;2-[2-hydroxyethyl-[5-(2-nitroanilino)pentyl]amino]ethanol;N-(6-morpholin-4-ylhexyl)-2-nitroaniline;2-nitro-N-(5-piperidin-1-ylpentyl)aniline
SMILESCCN(CC)CCCCCNc1ccccc1[N+](=O)[O-].CN(C)CCCCCCNc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1NCCCCCCN1CCOCC1.O=[N+]([O-])c1ccccc1NCCCCCN(CCO)CCO.O=[N+]([O-])c1ccccc1NCCCCCN1CCCCC1
InChIInChI=1S/C16H25N3O3.C16H25N3O2.C15H25N3O4.C15H25N3O2.C14H23N3O2/c20-19(21)16-8-4-3-7-15(16)17-9-5-1-2-6-10-18-11-13-22-14-12-18;20-19(21)16-10-4-3-9-15(16)17-11-5-1-6-12-18-13-7-2-8-14-18;19-12-10-17(11-13-20)9-5-1-4-8-16-14-6-2-3-7-15(14)18(21)22;1-3-17(4-2)13-9-5-8-12-16-14-10-6-7-11-15(14)18(19)20;1-16(2)12-8-4-3-7-11-15-13-9-5-6-10-14(13)17(18)19/h3-4,7-8,17H,1-2,5-6,9-14H2;3-4,9-10,17H,1-2,5-8,11-14H2;2-3,6-7,16,19-20H,1,4-5,8-13H2;6-7,10-11,16H,3-5,8-9,12-13H2,1-2H3;5-6,9-10,15H,3-4,7-8,11-12H2,1-2H3
InChIKeyMEKDBRVHRFZCDR-UHFFFAOYSA-N
MW1454.91 g/mol
LogP14.67
Rot. Bonds48

About N',N'-diethyl-N-(2-nitrophenyl)pentane-1,5-diamine;N',N'-dimethyl-N-(2-nitrophenyl)hexane-1,6-diamine;2-[2-hydroxyethyl-[5-(2-nitroanilino)pentyl]amino]ethanol;N-(6-morpholin-4-ylhexyl)-2-nitroaniline;2-nitro-N-(5-piperidin-1-ylpentyl)aniline

N',N'-diethyl-N-(2-nitrophenyl)pentane-1,5-diamine;N',N'-dimethyl-N-(2-nitrophenyl)hexane-1,6-diamine;2-[2-hydroxyethyl-[5-(2-nitroanilino)pentyl]amino]ethanol;N-(6-morpholin-4-ylhexyl)-2-nitroaniline;2-nitro-N-(5-piperidin-1-ylpentyl)aniline (PubChem CID 159542591) has the molecular formula C76H123N15O13 and a molecular weight of 1454.91 g/mol. Its IUPAC name is N',N'-diethyl-N-(2-nitrophenyl)pentane-1,5-diamine;N',N'-dimethyl-N-(2-nitrophenyl)hexane-1,6-diamine;2-[2-hydroxyethyl-[5-(2-nitroanilino)pentyl]amino]ethanol;N-(6-morpholin-4-ylhexyl)-2-nitroaniline;2-nitro-N-(5-piperidin-1-ylpentyl)aniline.

Molecular Properties

Compound NameN',N'-diethyl-N-(2-nitrophenyl)pentane-1,5-diamine;N',N'-dimethyl-N-(2-nitrophenyl)hexane-1,6-diamine;2-[2-hydroxyethyl-[5-(2-nitroanilino)pentyl]amino]ethanol;N-(6-morpholin-4-ylhexyl)-2-nitroaniline;2-nitro-N-(5-piperidin-1-ylpentyl)aniline
PubChem CID159542591
Molecular FormulaC76H123N15O13
Molecular Weight1454.91 g/mol
Exact Mass1453.94
IUPAC NameN',N'-diethyl-N-(2-nitrophenyl)pentane-1,5-diamine;N',N'-dimethyl-N-(2-nitrophenyl)hexane-1,6-diamine;2-[2-hydroxyethyl-[5-(2-nitroanilino)pentyl]amino]ethanol;N-(6-morpholin-4-ylhexyl)-2-nitroaniline;2-nitro-N-(5-piperidin-1-ylpentyl)aniline
SMILESCCN(CC)CCCCCNc1ccccc1[N+](=O)[O-].CN(C)CCCCCCNc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1NCCCCCCN1CCOCC1.O=[N+]([O-])c1ccccc1NCCCCCN(CCO)CCO.O=[N+]([O-])c1ccccc1NCCCCCN1CCCCC1
InChIInChI=1S/C16H25N3O3.C16H25N3O2.C15H25N3O4.C15H25N3O2.C14H23N3O2/c20-19(21)16-8-4-3-7-15(16)17-9-5-1-2-6-10-18-11-13-22-14-12-18;20-19(21)16-10-4-3-9-15(16)17-11-5-1-6-12-18-13-7-2-8-14-18;19-12-10-17(11-13-20)9-5-1-4-8-16-14-6-2-3-7-15(14)18(21)22;1-3-17(4-2)13-9-5-8-12-16-14-10-6-7-11-15(14)18(19)20;1-16(2)12-8-4-3-7-11-15-13-9-5-6-10-14(13)17(18)19/h3-4,7-8,17H,1-2,5-6,9-14H2;3-4,9-10,17H,1-2,5-8,11-14H2;2-3,6-7,16,19-20H,1,4-5,8-13H2;6-7,10-11,16H,3-5,8-9,12-13H2,1-2H3;5-6,9-10,15H,3-4,7-8,11-12H2,1-2H3
InChIKeyMEKDBRVHRFZCDR-UHFFFAOYSA-N
XLogP14.67
TPSA341.74 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds48
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001454.91
LogP ≤ 514.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-(2-nitrophenyl)pentane-1,5-diamine;N',N'-dimethyl-N-(2-nitrophenyl)hexane-1,6-diamine;2-[2-hydroxyethyl-[5-(2-nitroanilino)pentyl]amino]ethanol;N-(6-morpholin-4-ylhexyl)-2-nitroaniline;2-nitro-N-(5-piperidin-1-ylpentyl)aniline?
The IUPAC name of N',N'-diethyl-N-(2-nitrophenyl)pentane-1,5-diamine;N',N'-dimethyl-N-(2-nitrophenyl)hexane-1,6-diamine;2-[2-hydroxyethyl-[5-(2-nitroanilino)pentyl]amino]ethanol;N-(6-morpholin-4-ylhexyl)-2-nitroaniline;2-nitro-N-(5-piperidin-1-ylpentyl)aniline (CID 159542591) is N',N'-diethyl-N-(2-nitrophenyl)pentane-1,5-diamine;N',N'-dimethyl-N-(2-nitrophenyl)hexane-1,6-diamine;2-[2-hydroxyethyl-[5-(2-nitroanilino)pentyl]amino]ethanol;N-(6-morpholin-4-ylhexyl)-2-nitroaniline;2-nitro-N-(5-piperidin-1-ylpentyl)aniline.
What is the SMILES notation for N',N'-diethyl-N-(2-nitrophenyl)pentane-1,5-diamine;N',N'-dimethyl-N-(2-nitrophenyl)hexane-1,6-diamine;2-[2-hydroxyethyl-[5-(2-nitroanilino)pentyl]amino]ethanol;N-(6-morpholin-4-ylhexyl)-2-nitroaniline;2-nitro-N-(5-piperidin-1-ylpentyl)aniline?
The canonical SMILES for N',N'-diethyl-N-(2-nitrophenyl)pentane-1,5-diamine;N',N'-dimethyl-N-(2-nitrophenyl)hexane-1,6-diamine;2-[2-hydroxyethyl-[5-(2-nitroanilino)pentyl]amino]ethanol;N-(6-morpholin-4-ylhexyl)-2-nitroaniline;2-nitro-N-(5-piperidin-1-ylpentyl)aniline is CCN(CC)CCCCCNc1ccccc1[N+](=O)[O-].CN(C)CCCCCCNc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1NCCCCCCN1CCOCC1.O=[N+]([O-])c1ccccc1NCCCCCN(CCO)CCO.O=[N+]([O-])c1ccccc1NCCCCCN1CCCCC1.
What is the InChIKey of N',N'-diethyl-N-(2-nitrophenyl)pentane-1,5-diamine;N',N'-dimethyl-N-(2-nitrophenyl)hexane-1,6-diamine;2-[2-hydroxyethyl-[5-(2-nitroanilino)pentyl]amino]ethanol;N-(6-morpholin-4-ylhexyl)-2-nitroaniline;2-nitro-N-(5-piperidin-1-ylpentyl)aniline?
The InChIKey is MEKDBRVHRFZCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3.C16H25N3O2.C15H25N3O4.C15H25N3O2.C14H23N3O2/c20-19(21)16-8-4-3-7-15(16)17-9-5-1-2-6-10-18-11-13-22-14-12-18;20-19(21)16-10-4-3-9-15(16)17-11-5-1-6-12-18-13-7-2-8-14-18;19-12-10-17(11-13-20)9-5-1-4-8-16-14-6-2-3-7-15(14)18(21)22;1-3-17(4-2)13-9-5-8-12-16-14-10-6-7-11-15(14)18(19)20;1-16(2)12-8-4-3-7-11-15-13-9-5-6-10-14(13)17(18)19/h3-4,7-8,17H,1-2,5-6,9-14H2;3-4,9-10,17H,1-2,5-8,11-14H2;2-3,6-7,16,19-20H,1,4-5,8-13H2;6-7,10-11,16H,3-5,8-9,12-13H2,1-2H3;5-6,9-10,15H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of N',N'-diethyl-N-(2-nitrophenyl)pentane-1,5-diamine;N',N'-dimethyl-N-(2-nitrophenyl)hexane-1,6-diamine;2-[2-hydroxyethyl-[5-(2-nitroanilino)pentyl]amino]ethanol;N-(6-morpholin-4-ylhexyl)-2-nitroaniline;2-nitro-N-(5-piperidin-1-ylpentyl)aniline?
N',N'-diethyl-N-(2-nitrophenyl)pentane-1,5-diamine;N',N'-dimethyl-N-(2-nitrophenyl)hexane-1,6-diamine;2-[2-hydroxyethyl-[5-(2-nitroanilino)pentyl]amino]ethanol;N-(6-morpholin-4-ylhexyl)-2-nitroaniline;2-nitro-N-(5-piperidin-1-ylpentyl)aniline has a molecular weight of 1454.91 g/mol, XLogP of 14.67, 48 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(2-nitrophenyl)pentane-1,5-diamine;N',N'-dimethyl-N-(2-nitrophenyl)hexane-1,6-diamine;2-[2-hydroxyethyl-[5-(2-nitroanilino)pentyl]amino]ethanol;N-(6-morpholin-4-ylhexyl)-2-nitroaniline;2-nitro-N-(5-piperidin-1-ylpentyl)aniline is sourced from PubChem (CID 159542591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).