[2-[(4-bromophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine

C16H24BrN — CID 81011643

IUPAC[2-[(4-bromophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
SMILESCC1(C)CCC(CN)C(Cc2ccc(Br)cc2)C1
InChIInChI=1S/C16H24BrN/c1-16(2)8-7-13(11-18)14(10-16)9-12-3-5-15(17)6-4-12/h3-6,13-14H,7-11,18H2,1-2H3
InChIKeyMBPBZSLXOFVHGS-UHFFFAOYSA-N
MW310.28 g/mol
LogP4.39
Rot. Bonds3

About [2-[(4-bromophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine

[2-[(4-bromophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine (PubChem CID 81011643) has the molecular formula C16H24BrN and a molecular weight of 310.28 g/mol. Its IUPAC name is [2-[(4-bromophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine.

Molecular Properties

Compound Name[2-[(4-bromophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
PubChem CID81011643
Molecular FormulaC16H24BrN
Molecular Weight310.28 g/mol
Exact Mass309.11
IUPAC Name[2-[(4-bromophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
SMILESCC1(C)CCC(CN)C(Cc2ccc(Br)cc2)C1
InChIInChI=1S/C16H24BrN/c1-16(2)8-7-13(11-18)14(10-16)9-12-3-5-15(17)6-4-12/h3-6,13-14H,7-11,18H2,1-2H3
InChIKeyMBPBZSLXOFVHGS-UHFFFAOYSA-N
XLogP4.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-bromophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine?
The IUPAC name of [2-[(4-bromophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine (CID 81011643) is [2-[(4-bromophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine.
What is the SMILES notation for [2-[(4-bromophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine?
The canonical SMILES for [2-[(4-bromophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine is CC1(C)CCC(CN)C(Cc2ccc(Br)cc2)C1.
What is the InChIKey of [2-[(4-bromophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine?
The InChIKey is MBPBZSLXOFVHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN/c1-16(2)8-7-13(11-18)14(10-16)9-12-3-5-15(17)6-4-12/h3-6,13-14H,7-11,18H2,1-2H3.
What are the key properties of [2-[(4-bromophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine?
[2-[(4-bromophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine has a molecular weight of 310.28 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-bromophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine is sourced from PubChem (CID 81011643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).