N-(2,4-dimethyl-5-nitrophenyl)-1-methylazepan-4-amine

C15H23N3O2 — CID 104757350

IUPACN-(2,4-dimethyl-5-nitrophenyl)-1-methylazepan-4-amine
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC1CCCN(C)CC1
InChIInChI=1S/C15H23N3O2/c1-11-9-12(2)15(18(19)20)10-14(11)16-13-5-4-7-17(3)8-6-13/h9-10,13,16H,4-8H2,1-3H3
InChIKeyACRZWGDXUVZAMU-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.11
Rot. Bonds3

About N-(2,4-dimethyl-5-nitrophenyl)-1-methylazepan-4-amine

N-(2,4-dimethyl-5-nitrophenyl)-1-methylazepan-4-amine (PubChem CID 104757350) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is N-(2,4-dimethyl-5-nitrophenyl)-1-methylazepan-4-amine.

Molecular Properties

Compound NameN-(2,4-dimethyl-5-nitrophenyl)-1-methylazepan-4-amine
PubChem CID104757350
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC NameN-(2,4-dimethyl-5-nitrophenyl)-1-methylazepan-4-amine
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC1CCCN(C)CC1
InChIInChI=1S/C15H23N3O2/c1-11-9-12(2)15(18(19)20)10-14(11)16-13-5-4-7-17(3)8-6-13/h9-10,13,16H,4-8H2,1-3H3
InChIKeyACRZWGDXUVZAMU-UHFFFAOYSA-N
XLogP3.11
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.11
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

N-(2,5-dimethyl-4-nitrophenyl)-1-methylazepan-4-amine
CID 103144841
N-(2,4-dimethyl-5-nitrophenyl)piperidin-3-amine
CID 104757390
4-N-(2,4-dimethyl-5-nitrophenyl)cyclohexane-1,4-diamine
CID 104757646
N-(4,4-dimethylcyclohexyl)-2,4-dimethyl-5-nitroaniline
CID 104757636
N-(3-cyclopropylcyclohexyl)-2,5-dimethyl-4-nitroaniline
CID 103145183
N-(4,5-dimethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine
CID 55142177
1-methyl-N-(4-methyl-3-nitrophenyl)piperidin-3-amine
CID 62912816
1-methyl-N-(3-methyl-4-nitrophenyl)piperidin-3-amine
CID 61211811
N-(3-methoxycyclohexyl)-2,5-dimethyl-4-nitroaniline
CID 106872073
1-methyl-N-(2-methyl-5-nitrophenyl)piperidin-3-amine
CID 62590133
N-(2,5-dimethyl-4-nitrophenyl)azetidin-3-amine
CID 103144891
2,4-dimethyl-N-(2-methylcyclohexyl)-5-nitroaniline
CID 104757489

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethyl-5-nitrophenyl)-1-methylazepan-4-amine?
The IUPAC name of N-(2,4-dimethyl-5-nitrophenyl)-1-methylazepan-4-amine (CID 104757350) is N-(2,4-dimethyl-5-nitrophenyl)-1-methylazepan-4-amine.
What is the SMILES notation for N-(2,4-dimethyl-5-nitrophenyl)-1-methylazepan-4-amine?
The canonical SMILES for N-(2,4-dimethyl-5-nitrophenyl)-1-methylazepan-4-amine is Cc1cc(C)c([N+](=O)[O-])cc1NC1CCCN(C)CC1.
What is the InChIKey of N-(2,4-dimethyl-5-nitrophenyl)-1-methylazepan-4-amine?
The InChIKey is ACRZWGDXUVZAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-11-9-12(2)15(18(19)20)10-14(11)16-13-5-4-7-17(3)8-6-13/h9-10,13,16H,4-8H2,1-3H3.
What are the key properties of N-(2,4-dimethyl-5-nitrophenyl)-1-methylazepan-4-amine?
N-(2,4-dimethyl-5-nitrophenyl)-1-methylazepan-4-amine has a molecular weight of 277.37 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethyl-5-nitrophenyl)-1-methylazepan-4-amine is sourced from PubChem (CID 104757350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).