N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine

C16H17ClN2O2 — CID 62101267

IUPACN-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
SMILESCc1ccccc1C(C)NCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17ClN2O2/c1-11-5-3-4-6-15(11)12(2)18-10-13-7-8-14(17)9-16(13)19(20)21/h3-9,12,18H,10H2,1-2H3
InChIKeyHELWVLPHRKXPGW-UHFFFAOYSA-N
MW304.78 g/mol
LogP4.41
Rot. Bonds5

About N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine

N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine (PubChem CID 62101267) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
PubChem CID62101267
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC NameN-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
SMILESCc1ccccc1C(C)NCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17ClN2O2/c1-11-5-3-4-6-15(11)12(2)18-10-13-7-8-14(17)9-16(13)19(20)21/h3-9,12,18H,10H2,1-2H3
InChIKeyHELWVLPHRKXPGW-UHFFFAOYSA-N
XLogP4.41
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 81364114
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 104916353
1-(2,4-dichlorophenyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 43081434
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 81406489
(1R)-N-[(5-chloro-2-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 104979999
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
4-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol
CID 43203245
N-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine
CID 62198557
(2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249241
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 104916357

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine (CID 62101267) is N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine is Cc1ccccc1C(C)NCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine?
The InChIKey is HELWVLPHRKXPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-11-5-3-4-6-15(11)12(2)18-10-13-7-8-14(17)9-16(13)19(20)21/h3-9,12,18H,10H2,1-2H3.
What are the key properties of N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine?
N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine has a molecular weight of 304.78 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine is sourced from PubChem (CID 62101267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).