N-[(4-chloro-3-nitrophenyl)methyl]-2-pyridin-4-ylethanamine

C14H14ClN3O2 — CID 81002179

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-2-pyridin-4-ylethanamine
SMILESO=[N+]([O-])c1cc(CNCCc2ccncc2)ccc1Cl
InChIInChI=1S/C14H14ClN3O2/c15-13-2-1-12(9-14(13)18(19)20)10-17-8-5-11-3-6-16-7-4-11/h1-4,6-7,9,17H,5,8,10H2
InChIKeyABWHOTOYBDUPAO-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.98
Rot. Bonds6

About N-[(4-chloro-3-nitrophenyl)methyl]-2-pyridin-4-ylethanamine

N-[(4-chloro-3-nitrophenyl)methyl]-2-pyridin-4-ylethanamine (PubChem CID 81002179) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-2-pyridin-4-ylethanamine.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-2-pyridin-4-ylethanamine
PubChem CID81002179
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-2-pyridin-4-ylethanamine
SMILESO=[N+]([O-])c1cc(CNCCc2ccncc2)ccc1Cl
InChIInChI=1S/C14H14ClN3O2/c15-13-2-1-12(9-14(13)18(19)20)10-17-8-5-11-3-6-16-7-4-11/h1-4,6-7,9,17H,5,8,10H2
InChIKeyABWHOTOYBDUPAO-UHFFFAOYSA-N
XLogP2.98
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol
CID 82364708
N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 43222729
N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine
CID 114248129
N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine
CID 115627146
methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate
CID 113335370
5-chloro-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 115469594
N-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide
CID 115615824
1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 115280467
1-(3-bromophenyl)-N-[(4-chloro-3-nitrophenyl)methyl]methanamine
CID 78916588
N-[(4-chloro-3-nitrophenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 78916610
N-[(4-chloro-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 103603591
N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline
CID 115281337

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-2-pyridin-4-ylethanamine?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-2-pyridin-4-ylethanamine (CID 81002179) is N-[(4-chloro-3-nitrophenyl)methyl]-2-pyridin-4-ylethanamine.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-2-pyridin-4-ylethanamine?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-2-pyridin-4-ylethanamine is O=[N+]([O-])c1cc(CNCCc2ccncc2)ccc1Cl.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-2-pyridin-4-ylethanamine?
The InChIKey is ABWHOTOYBDUPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c15-13-2-1-12(9-14(13)18(19)20)10-17-8-5-11-3-6-16-7-4-11/h1-4,6-7,9,17H,5,8,10H2.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-2-pyridin-4-ylethanamine?
N-[(4-chloro-3-nitrophenyl)methyl]-2-pyridin-4-ylethanamine has a molecular weight of 291.74 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methyl]-2-pyridin-4-ylethanamine is sourced from PubChem (CID 81002179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).