N-[(5-bromo-2-chlorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine

C15H21BrClN — CID 114076581

IUPACN-[(5-bromo-2-chlorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
SMILESCC1(C)CCCCC1NCc1cc(Br)ccc1Cl
InChIInChI=1S/C15H21BrClN/c1-15(2)8-4-3-5-14(15)18-10-11-9-12(16)6-7-13(11)17/h6-7,9,14,18H,3-5,8,10H2,1-2H3
InChIKeyFTJCBFWULAFXFJ-UHFFFAOYSA-N
MW330.70 g/mol
LogP5.16
Rot. Bonds3

About N-[(5-bromo-2-chlorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine

N-[(5-bromo-2-chlorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine (PubChem CID 114076581) has the molecular formula C15H21BrClN and a molecular weight of 330.70 g/mol. Its IUPAC name is N-[(5-bromo-2-chlorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-chlorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
PubChem CID114076581
Molecular FormulaC15H21BrClN
Molecular Weight330.70 g/mol
Exact Mass329.05
IUPAC NameN-[(5-bromo-2-chlorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
SMILESCC1(C)CCCCC1NCc1cc(Br)ccc1Cl
InChIInChI=1S/C15H21BrClN/c1-15(2)8-4-3-5-14(15)18-10-11-9-12(16)6-7-13(11)17/h6-7,9,14,18H,3-5,8,10H2,1-2H3
InChIKeyFTJCBFWULAFXFJ-UHFFFAOYSA-N
XLogP5.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.70
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 106862872
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79861903
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79861454
N-[(5-bromo-2-chlorophenyl)methyl]cyclobutanamine
CID 103793012
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 102836459
N-[(2,4-difluorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79835366
N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79861962
4-bromo-2-chloro-N-(2,2-dimethylcyclohexyl)benzenesulfonamide
CID 79872495
N-[(5-bromo-2-fluorophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 61221751
N-[(2-cyclopropylphenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79984326
2,6-dibromo-4-[[(2,2-dimethylcyclohexyl)amino]methyl]phenol
CID 107740899
N-[(4-bromo-3-fluorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 81436842

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-chlorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine?
The IUPAC name of N-[(5-bromo-2-chlorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine (CID 114076581) is N-[(5-bromo-2-chlorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-chlorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine?
The canonical SMILES for N-[(5-bromo-2-chlorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine is CC1(C)CCCCC1NCc1cc(Br)ccc1Cl.
What is the InChIKey of N-[(5-bromo-2-chlorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine?
The InChIKey is FTJCBFWULAFXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClN/c1-15(2)8-4-3-5-14(15)18-10-11-9-12(16)6-7-13(11)17/h6-7,9,14,18H,3-5,8,10H2,1-2H3.
What are the key properties of N-[(5-bromo-2-chlorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine?
N-[(5-bromo-2-chlorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine has a molecular weight of 330.70 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-chlorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine is sourced from PubChem (CID 114076581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).