1-(3-nitrophenyl)-N-(1-pyridin-3-ylethyl)ethanamine

C15H17N3O2 — CID 43181736

IUPAC1-(3-nitrophenyl)-N-(1-pyridin-3-ylethyl)ethanamine
SMILESCC(NC(C)c1cccc([N+](=O)[O-])c1)c1cccnc1
InChIInChI=1S/C15H17N3O2/c1-11(13-5-3-7-15(9-13)18(19)20)17-12(2)14-6-4-8-16-10-14/h3-12,17H,1-2H3
InChIKeyCPNSEGPCFNMGQA-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.40
Rot. Bonds5

About 1-(3-nitrophenyl)-N-(1-pyridin-3-ylethyl)ethanamine

1-(3-nitrophenyl)-N-(1-pyridin-3-ylethyl)ethanamine (PubChem CID 43181736) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-N-(1-pyridin-3-ylethyl)ethanamine.

Molecular Properties

Compound Name1-(3-nitrophenyl)-N-(1-pyridin-3-ylethyl)ethanamine
PubChem CID43181736
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name1-(3-nitrophenyl)-N-(1-pyridin-3-ylethyl)ethanamine
SMILESCC(NC(C)c1cccc([N+](=O)[O-])c1)c1cccnc1
InChIInChI=1S/C15H17N3O2/c1-11(13-5-3-7-15(9-13)18(19)20)17-12(2)14-6-4-8-16-10-14/h3-12,17H,1-2H3
InChIKeyCPNSEGPCFNMGQA-UHFFFAOYSA-N
XLogP3.40
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.40
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

N-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine
CID 107588093
1-(3-bromophenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
CID 79139230
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
2-(difluoromethyl)-4-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 63748816
(1S)-N-[(2-bromo-4-nitrophenyl)methyl]-1-pyridin-3-ylethanamine
CID 81405020
2-methoxy-5-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43717789
(1S)-1-phenyl-N-[(1S)-1-pyridin-3-ylethyl]ethanamine
CID 11413502
3-ethyl-N-[1-(3-nitrophenyl)ethyl]pentan-2-amine
CID 63842993
(1S)-1-cyclohexyl-N-[1-(3-nitrophenyl)ethyl]ethanamine
CID 81387591
3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine
CID 124508261
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-N-(1-pyridin-3-ylethyl)ethanamine?
The IUPAC name of 1-(3-nitrophenyl)-N-(1-pyridin-3-ylethyl)ethanamine (CID 43181736) is 1-(3-nitrophenyl)-N-(1-pyridin-3-ylethyl)ethanamine.
What is the SMILES notation for 1-(3-nitrophenyl)-N-(1-pyridin-3-ylethyl)ethanamine?
The canonical SMILES for 1-(3-nitrophenyl)-N-(1-pyridin-3-ylethyl)ethanamine is CC(NC(C)c1cccc([N+](=O)[O-])c1)c1cccnc1.
What is the InChIKey of 1-(3-nitrophenyl)-N-(1-pyridin-3-ylethyl)ethanamine?
The InChIKey is CPNSEGPCFNMGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-11(13-5-3-7-15(9-13)18(19)20)17-12(2)14-6-4-8-16-10-14/h3-12,17H,1-2H3.
What are the key properties of 1-(3-nitrophenyl)-N-(1-pyridin-3-ylethyl)ethanamine?
1-(3-nitrophenyl)-N-(1-pyridin-3-ylethyl)ethanamine has a molecular weight of 271.32 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-N-(1-pyridin-3-ylethyl)ethanamine is sourced from PubChem (CID 43181736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).