2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine

C15H25N3O3 — CID 115306192

IUPAC2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine
SMILESCCCOc1cc(NCC(N)(CC)CC)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H25N3O3/c1-4-7-21-14-9-12(8-13(10-14)18(19)20)17-11-15(16,5-2)6-3/h8-10,17H,4-7,11,16H2,1-3H3
InChIKeyBWDMQCXQGMCVRZ-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.31
Rot. Bonds9

About 2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine

2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine (PubChem CID 115306192) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine.

Molecular Properties

Compound Name2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine
PubChem CID115306192
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine
SMILESCCCOc1cc(NCC(N)(CC)CC)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H25N3O3/c1-4-7-21-14-9-12(8-13(10-14)18(19)20)17-11-15(16,5-2)6-3/h8-10,17H,4-7,11,16H2,1-3H3
InChIKeyBWDMQCXQGMCVRZ-UHFFFAOYSA-N
XLogP3.31
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine
CID 115306241
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol
CID 80731789
3-nitro-5-propoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 80724197
N-[(4-methylthiophen-3-yl)methyl]-3-nitro-5-propoxyaniline
CID 80725090
N-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline
CID 80724710
2-[3-nitro-5-(propylamino)phenoxy]ethanol
CID 80860789
3-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)aniline
CID 82782905
5-(3-nitro-5-propoxyanilino)pentanoic acid
CID 80743023
2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid
CID 80743046
N-cyclobutyl-3-nitro-5-propoxyaniline
CID 80724511

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine?
The IUPAC name of 2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine (CID 115306192) is 2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine.
What is the SMILES notation for 2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine?
The canonical SMILES for 2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine is CCCOc1cc(NCC(N)(CC)CC)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine?
The InChIKey is BWDMQCXQGMCVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-4-7-21-14-9-12(8-13(10-14)18(19)20)17-11-15(16,5-2)6-3/h8-10,17H,4-7,11,16H2,1-3H3.
What are the key properties of 2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine?
2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine has a molecular weight of 295.38 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine is sourced from PubChem (CID 115306192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).