(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine

C14H14ClN3O2 — CID 81406489

IUPAC(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
SMILESC[C@@H](NCc1ccc(Cl)cc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C14H14ClN3O2/c1-10(13-4-2-3-7-16-13)17-9-11-5-6-12(15)8-14(11)18(19)20/h2-8,10,17H,9H2,1H3/t10-/m1/s1
InChIKeyBZCCLSCXJLZHAE-SNVBAGLBSA-N
MW291.74 g/mol
LogP3.49
Rot. Bonds5

About (1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine

(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine (PubChem CID 81406489) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is (1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine.

Molecular Properties

Compound Name(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
PubChem CID81406489
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
SMILESC[C@@H](NCc1ccc(Cl)cc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C14H14ClN3O2/c1-10(13-4-2-3-7-16-13)17-9-11-5-6-12(15)8-14(11)18(19)20/h2-8,10,17H,9H2,1H3/t10-/m1/s1
InChIKeyBZCCLSCXJLZHAE-SNVBAGLBSA-N
XLogP3.49
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 53.49
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-[(2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43181334
(1R)-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 28648797
(1R)-N-[(4-chloro-2-methylphenyl)methyl]-1-pyridin-2-ylethanamine
CID 104868538
N-[(2-chloro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43462310
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 81364114
N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 62101267
N-[(2-methyl-3-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43524371
N-[(4-chloro-2-nitrophenyl)methyl]-5-methylhexan-2-amine
CID 63926486
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347875
(1S)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347762
N-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine
CID 62198557
(2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249241

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine?
The IUPAC name of (1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine (CID 81406489) is (1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine.
What is the SMILES notation for (1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine?
The canonical SMILES for (1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine is C[C@@H](NCc1ccc(Cl)cc1[N+](=O)[O-])c1ccccn1.
What is the InChIKey of (1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine?
The InChIKey is BZCCLSCXJLZHAE-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-10(13-4-2-3-7-16-13)17-9-11-5-6-12(15)8-14(11)18(19)20/h2-8,10,17H,9H2,1H3/t10-/m1/s1.
What are the key properties of (1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine?
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine has a molecular weight of 291.74 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine is sourced from PubChem (CID 81406489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).