(1S)-N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine

C15H17N3O3 — CID 81392926

IUPAC(1S)-N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
SMILESCOc1cc(CN[C@@H](C)c2ccccn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O3/c1-11(15-5-3-4-6-16-15)17-10-12-7-13(18(19)20)9-14(8-12)21-2/h3-9,11,17H,10H2,1-2H3/t11-/m0/s1
InChIKeyKEJUHBAFISIITC-NSHDSACASA-N
MW287.32 g/mol
LogP2.85
Rot. Bonds6

About (1S)-N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine

(1S)-N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine (PubChem CID 81392926) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is (1S)-N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
PubChem CID81392926
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name(1S)-N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
SMILESCOc1cc(CN[C@@H](C)c2ccccn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O3/c1-11(15-5-3-4-6-16-15)17-10-12-7-13(18(19)20)9-14(8-12)21-2/h3-9,11,17H,10H2,1-2H3/t11-/m0/s1
InChIKeyKEJUHBAFISIITC-NSHDSACASA-N
XLogP2.85
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
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

(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 103350968
(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 103954488
(1S)-1-(furan-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine
CID 81401088
N-[(5-nitrothiophen-3-yl)methyl]-1-pyridin-2-ylethanamine
CID 60810570
1-pyridin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 47008253
N-[(2-chloro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43462310
N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43181334
(1R)-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 28648797
4-[(3-methoxy-5-nitrophenyl)methylamino]pentan-1-ol
CID 81154988
2-methoxy-4-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile
CID 106787755
N-[(3-methoxy-5-nitrophenyl)methyl]octan-2-amine
CID 81145807
N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 81149981

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine?
The IUPAC name of (1S)-N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine (CID 81392926) is (1S)-N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine.
What is the SMILES notation for (1S)-N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine?
The canonical SMILES for (1S)-N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine is COc1cc(CN[C@@H](C)c2ccccn2)cc([N+](=O)[O-])c1.
What is the InChIKey of (1S)-N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine?
The InChIKey is KEJUHBAFISIITC-NSHDSACASA-N. The full InChI is InChI=1S/C15H17N3O3/c1-11(15-5-3-4-6-16-15)17-10-12-7-13(18(19)20)9-14(8-12)21-2/h3-9,11,17H,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine?
(1S)-N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine has a molecular weight of 287.32 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine is sourced from PubChem (CID 81392926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).