1-(5-chloro-2-methyl-4-nitrophenyl)-N,3-dimethylbutan-2-amine

C13H19ClN2O2 — CID 115556332

IUPAC1-(5-chloro-2-methyl-4-nitrophenyl)-N,3-dimethylbutan-2-amine
SMILESCNC(Cc1cc(Cl)c([N+](=O)[O-])cc1C)C(C)C
InChIInChI=1S/C13H19ClN2O2/c1-8(2)12(15-4)7-10-6-11(14)13(16(17)18)5-9(10)3/h5-6,8,12,15H,7H2,1-4H3
InChIKeyXFUBFYGVZVYTJW-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.34
Rot. Bonds5

About 1-(5-chloro-2-methyl-4-nitrophenyl)-N,3-dimethylbutan-2-amine

1-(5-chloro-2-methyl-4-nitrophenyl)-N,3-dimethylbutan-2-amine (PubChem CID 115556332) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 1-(5-chloro-2-methyl-4-nitrophenyl)-N,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name1-(5-chloro-2-methyl-4-nitrophenyl)-N,3-dimethylbutan-2-amine
PubChem CID115556332
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name1-(5-chloro-2-methyl-4-nitrophenyl)-N,3-dimethylbutan-2-amine
SMILESCNC(Cc1cc(Cl)c([N+](=O)[O-])cc1C)C(C)C
InChIInChI=1S/C13H19ClN2O2/c1-8(2)12(15-4)7-10-6-11(14)13(16(17)18)5-9(10)3/h5-6,8,12,15H,7H2,1-4H3
InChIKeyXFUBFYGVZVYTJW-UHFFFAOYSA-N
XLogP3.34
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.34
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

1-chloro-5-(2-chloro-3,3-dimethylbutyl)-4-methyl-2-nitrobenzene
CID 115556380
1-(2-bromobutyl)-5-chloro-2-methyl-4-nitrobenzene
CID 115556389
1-(4-bromo-5-fluoro-2-nitrophenyl)-N,3-dimethylbutan-2-amine
CID 66109943
2-(5-chloro-2-methyl-4-nitrophenyl)ethanethioamide
CID 90322222
5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913843
5-chloro-2-methyl-N-(6-methylheptan-2-yl)-4-nitroaniline
CID 115555788
1-(5-chloro-2-methyl-4-nitrophenyl)-3-methoxypropan-2-one
CID 115556302
1-(5-bromo-3-nitro-2-pyridinyl)-N,3-dimethylbutan-2-amine
CID 63202365
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
5-chloro-N-(2-methoxypropyl)-2-methyl-4-nitroaniline
CID 102698897
1-(5-chloro-2-nitrophenyl)-N,2-dimethylpentan-3-amine
CID 79580923
N,4-dimethyl-1-(2-nitrophenyl)pentan-3-amine
CID 54891644

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methyl-4-nitrophenyl)-N,3-dimethylbutan-2-amine?
The IUPAC name of 1-(5-chloro-2-methyl-4-nitrophenyl)-N,3-dimethylbutan-2-amine (CID 115556332) is 1-(5-chloro-2-methyl-4-nitrophenyl)-N,3-dimethylbutan-2-amine.
What is the SMILES notation for 1-(5-chloro-2-methyl-4-nitrophenyl)-N,3-dimethylbutan-2-amine?
The canonical SMILES for 1-(5-chloro-2-methyl-4-nitrophenyl)-N,3-dimethylbutan-2-amine is CNC(Cc1cc(Cl)c([N+](=O)[O-])cc1C)C(C)C.
What is the InChIKey of 1-(5-chloro-2-methyl-4-nitrophenyl)-N,3-dimethylbutan-2-amine?
The InChIKey is XFUBFYGVZVYTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-8(2)12(15-4)7-10-6-11(14)13(16(17)18)5-9(10)3/h5-6,8,12,15H,7H2,1-4H3.
What are the key properties of 1-(5-chloro-2-methyl-4-nitrophenyl)-N,3-dimethylbutan-2-amine?
1-(5-chloro-2-methyl-4-nitrophenyl)-N,3-dimethylbutan-2-amine has a molecular weight of 270.76 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methyl-4-nitrophenyl)-N,3-dimethylbutan-2-amine is sourced from PubChem (CID 115556332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).