1-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine

C13H18BrN3O2 — CID 104814980

IUPAC1-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine
SMILESCc1cc(Br)c(NC2CCCC(N)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrN3O2/c1-8-5-11(14)12(7-13(8)17(18)19)16-10-4-2-3-9(15)6-10/h5,7,9-10,16H,2-4,6,15H2,1H3
InChIKeyVXEPEAZAMSRRKC-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.35
Rot. Bonds3

About 1-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine

1-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine (PubChem CID 104814980) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 1-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine
PubChem CID104814980
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name1-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine
SMILESCc1cc(Br)c(NC2CCCC(N)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrN3O2/c1-8-5-11(14)12(7-13(8)17(18)19)16-10-4-2-3-9(15)6-10/h5,7,9-10,16H,2-4,6,15H2,1H3
InChIKeyVXEPEAZAMSRRKC-UHFFFAOYSA-N
XLogP3.35
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.35
H-Bond Donors ≤ 52
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

3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine
CID 113456247
N-(2-bromo-4-methyl-5-nitrophenyl)-4-ethylcycloheptan-1-amine
CID 104814806
N-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine
CID 104814761
1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine
CID 79458199
2-bromo-N-(4-ethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104815054
2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104814801
1-N-(2-methyl-5-nitrophenyl)cyclohexane-1,3-diamine
CID 79458653
N-(2-bromo-4-methyl-5-nitrophenyl)-1,1-dioxothiolan-3-amine
CID 104814909
N-(2-bromo-4-methyl-5-nitrophenyl)-2,3-dihydro-1H-inden-2-amine
CID 104815010
N-(3-cyclopropylcyclohexyl)-2,5-dimethyl-4-nitroaniline
CID 103145183
4-N-(2,4-dimethyl-5-nitrophenyl)cyclohexane-1,4-diamine
CID 104757646
N-(2-bromo-5-methyl-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 103269399

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine?
The IUPAC name of 1-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine (CID 104814980) is 1-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine?
The canonical SMILES for 1-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine is Cc1cc(Br)c(NC2CCCC(N)C2)cc1[N+](=O)[O-].
What is the InChIKey of 1-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine?
The InChIKey is VXEPEAZAMSRRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-8-5-11(14)12(7-13(8)17(18)19)16-10-4-2-3-9(15)6-10/h5,7,9-10,16H,2-4,6,15H2,1H3.
What are the key properties of 1-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine?
1-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine has a molecular weight of 328.21 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine is sourced from PubChem (CID 104814980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).