N-(2-bromoethyl)-N-[(3,5-dimethylphenyl)methyl]cyclohexanamine

C17H26BrN — CID 80673272

IUPACN-(2-bromoethyl)-N-[(3,5-dimethylphenyl)methyl]cyclohexanamine
SMILESCc1cc(C)cc(CN(CCBr)C2CCCCC2)c1
InChIInChI=1S/C17H26BrN/c1-14-10-15(2)12-16(11-14)13-19(9-8-18)17-6-4-3-5-7-17/h10-12,17H,3-9,13H2,1-2H3
InChIKeyLDAPEBOHHIZQJN-UHFFFAOYSA-N
MW324.31 g/mol
LogP4.83
Rot. Bonds5

About N-(2-bromoethyl)-N-[(3,5-dimethylphenyl)methyl]cyclohexanamine

N-(2-bromoethyl)-N-[(3,5-dimethylphenyl)methyl]cyclohexanamine (PubChem CID 80673272) has the molecular formula C17H26BrN and a molecular weight of 324.31 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(3,5-dimethylphenyl)methyl]cyclohexanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(3,5-dimethylphenyl)methyl]cyclohexanamine
PubChem CID80673272
Molecular FormulaC17H26BrN
Molecular Weight324.31 g/mol
Exact Mass323.12
IUPAC NameN-(2-bromoethyl)-N-[(3,5-dimethylphenyl)methyl]cyclohexanamine
SMILESCc1cc(C)cc(CN(CCBr)C2CCCCC2)c1
InChIInChI=1S/C17H26BrN/c1-14-10-15(2)12-16(11-14)13-19(9-8-18)17-6-4-3-5-7-17/h10-12,17H,3-9,13H2,1-2H3
InChIKeyLDAPEBOHHIZQJN-UHFFFAOYSA-N
XLogP4.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromoethyl)-N-[(4-ethylphenyl)methyl]cyclohexanamine
CID 80674380
N-(2-bromoethyl)-N-[(5-methyl-3-pyridinyl)methyl]cyclopropanamine
CID 102878934
N-(2-bromoethyl)-N-[(3-bromo-5-fluorophenyl)methyl]cyclopentanamine
CID 80673045
N-(2-bromoethyl)-N-[(3-bromo-4-fluorophenyl)methyl]cyclohexanamine
CID 80674032
N-(2-bromoethyl)-N-(pyridin-4-ylmethyl)cyclobutanamine
CID 102861074
3-[cyclopropyl-[(3,5-dimethylphenyl)methyl]amino]propanoic acid
CID 60839372
N-(2-bromoethyl)-N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine
CID 106869935
N'-cyclohexyl-N'-[(5-methyl-3-pyridinyl)methyl]ethane-1,2-diamine
CID 102879102
N-[(3,5-dimethylphenyl)methyl]-N-propylpiperidin-3-amine
CID 63637242
N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]cyclobutanamine
CID 102860788
4-[[cyclohexyl-[(4-hydroxy-3,5-dimethylphenyl)methyl]amino]methyl]-2,6-dimethylphenol
CID 4916282
N-(2-bromoethyl)-N-[(5-fluoro-2-methylphenyl)methyl]cyclobutanamine
CID 102860764

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(3,5-dimethylphenyl)methyl]cyclohexanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(3,5-dimethylphenyl)methyl]cyclohexanamine (CID 80673272) is N-(2-bromoethyl)-N-[(3,5-dimethylphenyl)methyl]cyclohexanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(3,5-dimethylphenyl)methyl]cyclohexanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(3,5-dimethylphenyl)methyl]cyclohexanamine is Cc1cc(C)cc(CN(CCBr)C2CCCCC2)c1.
What is the InChIKey of N-(2-bromoethyl)-N-[(3,5-dimethylphenyl)methyl]cyclohexanamine?
The InChIKey is LDAPEBOHHIZQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN/c1-14-10-15(2)12-16(11-14)13-19(9-8-18)17-6-4-3-5-7-17/h10-12,17H,3-9,13H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-[(3,5-dimethylphenyl)methyl]cyclohexanamine?
N-(2-bromoethyl)-N-[(3,5-dimethylphenyl)methyl]cyclohexanamine has a molecular weight of 324.31 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(3,5-dimethylphenyl)methyl]cyclohexanamine is sourced from PubChem (CID 80673272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).