1-N-(3-chloro-2-nitrophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine

C15H16ClN3O2 — CID 104839121

IUPAC1-N-(3-chloro-2-nitrophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
SMILESCc1ccc(Nc2cccc(Cl)c2[N+](=O)[O-])cc1N(C)C
InChIInChI=1S/C15H16ClN3O2/c1-10-7-8-11(9-14(10)18(2)3)17-13-6-4-5-12(16)15(13)19(20)21/h4-9,17H,1-3H3
InChIKeyARBVJOMWWCJIDD-UHFFFAOYSA-N
MW305.77 g/mol
LogP4.37
Rot. Bonds4

About 1-N-(3-chloro-2-nitrophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine

1-N-(3-chloro-2-nitrophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine (PubChem CID 104839121) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is 1-N-(3-chloro-2-nitrophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(3-chloro-2-nitrophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
PubChem CID104839121
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Name1-N-(3-chloro-2-nitrophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
SMILESCc1ccc(Nc2cccc(Cl)c2[N+](=O)[O-])cc1N(C)C
InChIInChI=1S/C15H16ClN3O2/c1-10-7-8-11(9-14(10)18(2)3)17-13-6-4-5-12(16)15(13)19(20)21/h4-9,17H,1-3H3
InChIKeyARBVJOMWWCJIDD-UHFFFAOYSA-N
XLogP4.37
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 54.37
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

5-(3-chloro-2-nitroanilino)-2-methylbenzoic acid
CID 104835176
3-chloro-N-(3-chlorophenyl)-2-nitroaniline
CID 113459239
N-(3-chloro-4-methylphenyl)-3-fluoro-2-nitroaniline
CID 63549745
3-chloro-N-(4-chlorophenyl)-2-nitroaniline
CID 104838744
2-chloro-N-(3-chloro-2-nitrophenyl)-6-methylaniline
CID 113459316
3-chloro-N-(4-methoxyphenyl)-2-nitroaniline
CID 71609935
3-chloro-N-(4-ethylphenyl)-2-nitroaniline
CID 113459244
N-(3-bromo-4-iodophenyl)-3-chloro-2-nitroaniline
CID 114262297
3-chloro-N-(3,5-difluorophenyl)-2-nitroaniline
CID 104838755
3-(3-chloro-2-nitroanilino)benzonitrile
CID 104838745
6-N-(3-chloro-4-methylphenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485280
3-chloro-4-methyl-N-(2-nitrophenyl)aniline
CID 12710588

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-chloro-2-nitrophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine?
The IUPAC name of 1-N-(3-chloro-2-nitrophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine (CID 104839121) is 1-N-(3-chloro-2-nitrophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-(3-chloro-2-nitrophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine?
The canonical SMILES for 1-N-(3-chloro-2-nitrophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine is Cc1ccc(Nc2cccc(Cl)c2[N+](=O)[O-])cc1N(C)C.
What is the InChIKey of 1-N-(3-chloro-2-nitrophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine?
The InChIKey is ARBVJOMWWCJIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-10-7-8-11(9-14(10)18(2)3)17-13-6-4-5-12(16)15(13)19(20)21/h4-9,17H,1-3H3.
What are the key properties of 1-N-(3-chloro-2-nitrophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine?
1-N-(3-chloro-2-nitrophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine has a molecular weight of 305.77 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-chloro-2-nitrophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine is sourced from PubChem (CID 104839121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).