N-[(2-chloro-5-nitrophenyl)methyl]-2-(3-methylphenyl)ethanamine

C16H17ClN2O2 — CID 62312822

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-2-(3-methylphenyl)ethanamine
SMILESCc1cccc(CCNCc2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C16H17ClN2O2/c1-12-3-2-4-13(9-12)7-8-18-11-14-10-15(19(20)21)5-6-16(14)17/h2-6,9-10,18H,7-8,11H2,1H3
InChIKeyXGJHUBKYSIZRAE-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.89
Rot. Bonds6

About N-[(2-chloro-5-nitrophenyl)methyl]-2-(3-methylphenyl)ethanamine

N-[(2-chloro-5-nitrophenyl)methyl]-2-(3-methylphenyl)ethanamine (PubChem CID 62312822) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-2-(3-methylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-2-(3-methylphenyl)ethanamine
PubChem CID62312822
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-2-(3-methylphenyl)ethanamine
SMILESCc1cccc(CCNCc2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C16H17ClN2O2/c1-12-3-2-4-13(9-12)7-8-18-11-14-10-15(19(20)21)5-6-16(14)17/h2-6,9-10,18H,7-8,11H2,1H3
InChIKeyXGJHUBKYSIZRAE-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-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
N-[(2-chloro-5-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 43462250
N-[(2-chlorophenyl)methyl]-2-(4-nitrophenyl)ethanamine
CID 43519911
N-[(2-chloro-5-nitrophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332347
N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine
CID 115324584
3-chloro-4-[[2-(3-methylphenyl)ethylamino]methyl]benzonitrile
CID 102664430
N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylsulfinylethanamine
CID 115632389
N-[(2-chloro-5-nitrophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 62316932
2-(3-methylphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 55062468
1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine
CID 62506976
N-[(2-chloro-5-nitrophenyl)methyl]-2-phenylsulfanylethanamine
CID 60975333
N-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547363

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-2-(3-methylphenyl)ethanamine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-2-(3-methylphenyl)ethanamine (CID 62312822) is N-[(2-chloro-5-nitrophenyl)methyl]-2-(3-methylphenyl)ethanamine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-2-(3-methylphenyl)ethanamine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-2-(3-methylphenyl)ethanamine is Cc1cccc(CCNCc2cc([N+](=O)[O-])ccc2Cl)c1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-2-(3-methylphenyl)ethanamine?
The InChIKey is XGJHUBKYSIZRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-12-3-2-4-13(9-12)7-8-18-11-14-10-15(19(20)21)5-6-16(14)17/h2-6,9-10,18H,7-8,11H2,1H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-2-(3-methylphenyl)ethanamine?
N-[(2-chloro-5-nitrophenyl)methyl]-2-(3-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-[(2-chloro-5-nitrophenyl)methyl]-2-(3-methylphenyl)ethanamine is sourced from PubChem (CID 62312822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).