N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine

C16H17ClN2O2 — CID 142706103

IUPACN-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine
SMILESCc1ccc(CCNCc2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H17ClN2O2/c1-12-2-4-13(5-3-12)8-9-18-11-14-10-15(17)6-7-16(14)19(20)21/h2-7,10,18H,8-9,11H2,1H3
InChIKeyISPMFGICMFMPMS-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.89
Rot. Bonds6

About N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine

N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine (PubChem CID 142706103) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine
PubChem CID142706103
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC NameN-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine
SMILESCc1ccc(CCNCc2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H17ClN2O2/c1-12-2-4-13(5-3-12)8-9-18-11-14-10-15(17)6-7-16(14)19(20)21/h2-7,10,18H,8-9,11H2,1H3
InChIKeyISPMFGICMFMPMS-UHFFFAOYSA-N
XLogP3.89
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 78998989
N-[(5-chloro-2-nitrophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78999083
4-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide
CID 155579167
N-[(4-chloro-2-nitrophenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 62101565
N-[(5-chloro-2-nitrophenyl)methyl]hexan-1-amine
CID 78998811
N-[(5-chloro-2-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine
CID 78998810
N-[(5-methyl-2-nitrophenyl)methyl]-2-phenylethanamine;4-methyl-2-[(2-phenylethylamino)methyl]aniline
CID 161111304
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 78999059
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide
CID 78998670
N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine
CID 78998966
N-[(5-methyl-2-nitrophenyl)methyl]-3-phenylpropan-1-amine
CID 142706091
N-[(4-bromo-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 114381150

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine?
The IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine (CID 142706103) is N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine.
What is the SMILES notation for N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine?
The canonical SMILES for N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine is Cc1ccc(CCNCc2cc(Cl)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine?
The InChIKey is ISPMFGICMFMPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-12-2-4-13(5-3-12)8-9-18-11-14-10-15(17)6-7-16(14)19(20)21/h2-7,10,18H,8-9,11H2,1H3.
What are the key properties of N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine?
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine has a molecular weight of 304.78 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine is sourced from PubChem (CID 142706103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).