N-(2-bromo-4-methyl-5-nitrophenyl)-4-ethylcycloheptan-1-amine

C16H23BrN2O2 — CID 104814806

IUPACN-(2-bromo-4-methyl-5-nitrophenyl)-4-ethylcycloheptan-1-amine
SMILESCCC1CCCC(Nc2cc([N+](=O)[O-])c(C)cc2Br)CC1
InChIInChI=1S/C16H23BrN2O2/c1-3-12-5-4-6-13(8-7-12)18-15-10-16(19(20)21)11(2)9-14(15)17/h9-10,12-13,18H,3-8H2,1-2H3
InChIKeyKXROWYOLHVBEKG-UHFFFAOYSA-N
MW355.28 g/mol
LogP5.44
Rot. Bonds4

About N-(2-bromo-4-methyl-5-nitrophenyl)-4-ethylcycloheptan-1-amine

N-(2-bromo-4-methyl-5-nitrophenyl)-4-ethylcycloheptan-1-amine (PubChem CID 104814806) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is N-(2-bromo-4-methyl-5-nitrophenyl)-4-ethylcycloheptan-1-amine.

Molecular Properties

Compound NameN-(2-bromo-4-methyl-5-nitrophenyl)-4-ethylcycloheptan-1-amine
PubChem CID104814806
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC NameN-(2-bromo-4-methyl-5-nitrophenyl)-4-ethylcycloheptan-1-amine
SMILESCCC1CCCC(Nc2cc([N+](=O)[O-])c(C)cc2Br)CC1
InChIInChI=1S/C16H23BrN2O2/c1-3-12-5-4-6-13(8-7-12)18-15-10-16(19(20)21)11(2)9-14(15)17/h9-10,12-13,18H,3-8H2,1-2H3
InChIKeyKXROWYOLHVBEKG-UHFFFAOYSA-N
XLogP5.44
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.28
LogP ≤ 55.44
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

2-bromo-N-(4-ethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104815054
1-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine
CID 104814980
N-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine
CID 104814761
3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine
CID 113456247
2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104814801
2,5-dimethyl-4-nitro-N-(4-propylcyclohexyl)aniline
CID 103145164
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
4-ethyl-N-(4-ethyl-3-nitrophenyl)cycloheptan-1-amine
CID 65083573
4-N-(2,4-dimethyl-5-nitrophenyl)cyclohexane-1,4-diamine
CID 104757646
N-(2-methyl-4-nitrophenyl)-4-propylcycloheptan-1-amine
CID 65086964
4-ethyl-N-(2-fluoro-4-nitrophenyl)cycloheptan-1-amine
CID 65083703

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methyl-5-nitrophenyl)-4-ethylcycloheptan-1-amine?
The IUPAC name of N-(2-bromo-4-methyl-5-nitrophenyl)-4-ethylcycloheptan-1-amine (CID 104814806) is N-(2-bromo-4-methyl-5-nitrophenyl)-4-ethylcycloheptan-1-amine.
What is the SMILES notation for N-(2-bromo-4-methyl-5-nitrophenyl)-4-ethylcycloheptan-1-amine?
The canonical SMILES for N-(2-bromo-4-methyl-5-nitrophenyl)-4-ethylcycloheptan-1-amine is CCC1CCCC(Nc2cc([N+](=O)[O-])c(C)cc2Br)CC1.
What is the InChIKey of N-(2-bromo-4-methyl-5-nitrophenyl)-4-ethylcycloheptan-1-amine?
The InChIKey is KXROWYOLHVBEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-3-12-5-4-6-13(8-7-12)18-15-10-16(19(20)21)11(2)9-14(15)17/h9-10,12-13,18H,3-8H2,1-2H3.
What are the key properties of N-(2-bromo-4-methyl-5-nitrophenyl)-4-ethylcycloheptan-1-amine?
N-(2-bromo-4-methyl-5-nitrophenyl)-4-ethylcycloheptan-1-amine has a molecular weight of 355.28 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methyl-5-nitrophenyl)-4-ethylcycloheptan-1-amine is sourced from PubChem (CID 104814806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).