1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine

C16H19N3O2 — CID 43204865

IUPAC1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine
SMILESCCCC(NCc1ccncc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O2/c1-2-4-16(18-12-13-7-9-17-10-8-13)14-5-3-6-15(11-14)19(20)21/h3,5-11,16,18H,2,4,12H2,1H3
InChIKeyGAWWNUSQJVRVOU-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.62
Rot. Bonds7

About 1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine

1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine (PubChem CID 43204865) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine
PubChem CID43204865
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine
SMILESCCCC(NCc1ccncc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O2/c1-2-4-16(18-12-13-7-9-17-10-8-13)14-5-3-6-15(11-14)19(20)21/h3,5-11,16,18H,2,4,12H2,1H3
InChIKeyGAWWNUSQJVRVOU-UHFFFAOYSA-N
XLogP3.62
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.62
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-[1-(3-nitrophenyl)butylamino]ethanol
CID 43151078
2-(3-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetonitrile
CID 84817155
1-phenyl-N-(pyridin-4-ylmethyl)butan-1-amine;hydrochloride
CID 17155648
1-(3-nitrophenyl)-N-(2,2,3,3-tetrafluoropropyl)butan-1-amine
CID 106289625
N-[1-(3-nitrophenyl)butyl]pent-1-yn-3-amine
CID 106225040
N-[1-(3-nitrophenyl)butyl]cyclopropanamine
CID 43200341
3-[1-(3-nitrophenyl)butylamino]propanamide
CID 43553174
1-(3-nitrophenyl)-N-(2-thiophen-3-ylethyl)butan-1-amine
CID 61475117
2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine
CID 79107733
2-methyl-5-[1-(3-nitrophenyl)butylamino]pentan-1-ol
CID 103905367
N-[(1R)-1-(furan-2-yl)ethyl]-1-(3-nitrophenyl)butan-1-amine
CID 81393267
N-(4-methoxybutan-2-yl)-1-(3-nitrophenyl)butan-1-amine
CID 64603611

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine?
The IUPAC name of 1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine (CID 43204865) is 1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine.
What is the SMILES notation for 1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine?
The canonical SMILES for 1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine is CCCC(NCc1ccncc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine?
The InChIKey is GAWWNUSQJVRVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-2-4-16(18-12-13-7-9-17-10-8-13)14-5-3-6-15(11-14)19(20)21/h3,5-11,16,18H,2,4,12H2,1H3.
What are the key properties of 1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine?
1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine has a molecular weight of 285.35 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine is sourced from PubChem (CID 43204865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).