1-N,4-dimethyl-1-N-[(2-methyl-3-nitrophenyl)methyl]pentane-1,3-diamine

C15H25N3O2 — CID 81491325

IUPAC1-N,4-dimethyl-1-N-[(2-methyl-3-nitrophenyl)methyl]pentane-1,3-diamine
SMILESCc1c(CN(C)CCC(N)C(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O2/c1-11(2)14(16)8-9-17(4)10-13-6-5-7-15(12(13)3)18(19)20/h5-7,11,14H,8-10,16H2,1-4H3
InChIKeyUKIKTYNNFCPQDO-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.71
Rot. Bonds7

About 1-N,4-dimethyl-1-N-[(2-methyl-3-nitrophenyl)methyl]pentane-1,3-diamine

1-N,4-dimethyl-1-N-[(2-methyl-3-nitrophenyl)methyl]pentane-1,3-diamine (PubChem CID 81491325) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-N,4-dimethyl-1-N-[(2-methyl-3-nitrophenyl)methyl]pentane-1,3-diamine.

Molecular Properties

Compound Name1-N,4-dimethyl-1-N-[(2-methyl-3-nitrophenyl)methyl]pentane-1,3-diamine
PubChem CID81491325
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-N,4-dimethyl-1-N-[(2-methyl-3-nitrophenyl)methyl]pentane-1,3-diamine
SMILESCc1c(CN(C)CCC(N)C(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O2/c1-11(2)14(16)8-9-17(4)10-13-6-5-7-15(12(13)3)18(19)20/h5-7,11,14H,8-10,16H2,1-4H3
InChIKeyUKIKTYNNFCPQDO-UHFFFAOYSA-N
XLogP2.71
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid
CID 55007748
N-(3-amino-4-methylpentyl)-N,2-dimethyl-6-nitrobenzamide
CID 115317493
methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate
CID 62013288
1-N,4-dimethyl-1-N-[[2-(trifluoromethyl)phenyl]methyl]pentane-1,3-diamine
CID 81491313
4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one
CID 62915683
N'-methyl-N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine
CID 62682395
4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol
CID 107351567
2-amino-3-(2-methyl-3-nitrophenyl)propanamide
CID 64990652
(1S)-1-(2-methyl-3-nitrophenyl)ethanamine
CID 96955479
2-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]-1-morpholin-4-ylethanone
CID 60501292
1-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanamine
CID 60877871
2-[cyclopropyl-[(2-methyl-3-nitrophenyl)methyl]amino]ethanol
CID 60774493

Frequently Asked Questions

What is the IUPAC name of 1-N,4-dimethyl-1-N-[(2-methyl-3-nitrophenyl)methyl]pentane-1,3-diamine?
The IUPAC name of 1-N,4-dimethyl-1-N-[(2-methyl-3-nitrophenyl)methyl]pentane-1,3-diamine (CID 81491325) is 1-N,4-dimethyl-1-N-[(2-methyl-3-nitrophenyl)methyl]pentane-1,3-diamine.
What is the SMILES notation for 1-N,4-dimethyl-1-N-[(2-methyl-3-nitrophenyl)methyl]pentane-1,3-diamine?
The canonical SMILES for 1-N,4-dimethyl-1-N-[(2-methyl-3-nitrophenyl)methyl]pentane-1,3-diamine is Cc1c(CN(C)CCC(N)C(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of 1-N,4-dimethyl-1-N-[(2-methyl-3-nitrophenyl)methyl]pentane-1,3-diamine?
The InChIKey is UKIKTYNNFCPQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-11(2)14(16)8-9-17(4)10-13-6-5-7-15(12(13)3)18(19)20/h5-7,11,14H,8-10,16H2,1-4H3.
What are the key properties of 1-N,4-dimethyl-1-N-[(2-methyl-3-nitrophenyl)methyl]pentane-1,3-diamine?
1-N,4-dimethyl-1-N-[(2-methyl-3-nitrophenyl)methyl]pentane-1,3-diamine has a molecular weight of 279.38 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-dimethyl-1-N-[(2-methyl-3-nitrophenyl)methyl]pentane-1,3-diamine is sourced from PubChem (CID 81491325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).