3-nitro-N-(3-phenylbutyl)pyridin-2-amine

C15H17N3O2 — CID 62404040

IUPAC3-nitro-N-(3-phenylbutyl)pyridin-2-amine
SMILESCC(CCNc1ncccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H17N3O2/c1-12(13-6-3-2-4-7-13)9-11-17-15-14(18(19)20)8-5-10-16-15/h2-8,10,12H,9,11H2,1H3,(H,16,17)
InChIKeyBRACCMGIIKUCKL-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.60
Rot. Bonds6

About 3-nitro-N-(3-phenylbutyl)pyridin-2-amine

3-nitro-N-(3-phenylbutyl)pyridin-2-amine (PubChem CID 62404040) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-nitro-N-(3-phenylbutyl)pyridin-2-amine.

Molecular Properties

Compound Name3-nitro-N-(3-phenylbutyl)pyridin-2-amine
PubChem CID62404040
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name3-nitro-N-(3-phenylbutyl)pyridin-2-amine
SMILESCC(CCNc1ncccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H17N3O2/c1-12(13-6-3-2-4-7-13)9-11-17-15-14(18(19)20)8-5-10-16-15/h2-8,10,12H,9,11H2,1H3,(H,16,17)
InChIKeyBRACCMGIIKUCKL-UHFFFAOYSA-N
XLogP3.60
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.60
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

3-nitro-2-N-(3-phenylbutyl)pyridine-2,6-diamine
CID 80807970
N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride
CID 163342723
3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid
CID 13214598
2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 62675905
N'-ethyl-N-(3-nitro-2-pyridinyl)-N'-propan-2-ylethane-1,2-diamine
CID 133275460
N-(3-nitro-2-pyridinyl)-N'-pyrimidin-2-ylpropane-1,3-diamine
CID 52664309
N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61168630
3-[(3-nitro-2-pyridinyl)amino]propan-1-ol;hydrochloride
CID 71299310
N-[2-(4-ethylphenyl)ethyl]-3-nitropyridin-2-amine
CID 133304898
N-(2-methyl-3-methylsulfanylpropyl)-3-nitropyridin-2-amine
CID 63966801
2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid
CID 62110473
N-but-2-ynyl-3-nitropyridin-2-amine
CID 115869256

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(3-phenylbutyl)pyridin-2-amine?
The IUPAC name of 3-nitro-N-(3-phenylbutyl)pyridin-2-amine (CID 62404040) is 3-nitro-N-(3-phenylbutyl)pyridin-2-amine.
What is the SMILES notation for 3-nitro-N-(3-phenylbutyl)pyridin-2-amine?
The canonical SMILES for 3-nitro-N-(3-phenylbutyl)pyridin-2-amine is CC(CCNc1ncccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 3-nitro-N-(3-phenylbutyl)pyridin-2-amine?
The InChIKey is BRACCMGIIKUCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-12(13-6-3-2-4-7-13)9-11-17-15-14(18(19)20)8-5-10-16-15/h2-8,10,12H,9,11H2,1H3,(H,16,17).
What are the key properties of 3-nitro-N-(3-phenylbutyl)pyridin-2-amine?
3-nitro-N-(3-phenylbutyl)pyridin-2-amine has a molecular weight of 271.32 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(3-phenylbutyl)pyridin-2-amine is sourced from PubChem (CID 62404040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).