N-[(4-bromophenyl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine

C18H28BrN — CID 107177481

IUPACN-[(4-bromophenyl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)cc1)C1CCCCC1(C)C
InChIInChI=1S/C18H28BrN/c1-4-13-20-17(14-8-10-15(19)11-9-14)16-7-5-6-12-18(16,2)3/h8-11,16-17,20H,4-7,12-13H2,1-3H3
InChIKeyMFPXZDTUPDHEGN-UHFFFAOYSA-N
MW338.33 g/mol
LogP5.71
Rot. Bonds5

About N-[(4-bromophenyl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine

N-[(4-bromophenyl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine (PubChem CID 107177481) has the molecular formula C18H28BrN and a molecular weight of 338.33 g/mol. Its IUPAC name is N-[(4-bromophenyl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine
PubChem CID107177481
Molecular FormulaC18H28BrN
Molecular Weight338.33 g/mol
Exact Mass337.14
IUPAC NameN-[(4-bromophenyl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)cc1)C1CCCCC1(C)C
InChIInChI=1S/C18H28BrN/c1-4-13-20-17(14-8-10-15(19)11-9-14)16-7-5-6-12-18(16,2)3/h8-11,16-17,20H,4-7,12-13H2,1-3H3
InChIKeyMFPXZDTUPDHEGN-UHFFFAOYSA-N
XLogP5.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.33
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2,2-dimethylcyclohexyl)-(4-propylphenyl)methyl]ethanamine
CID 107177413
N-[(2,2-dimethylcyclohexyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
CID 107187920
N-[(2,2-dimethylcyclohexyl)-(4-methoxyphenyl)methyl]ethanamine
CID 107177352
N-[(4-bromophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]propan-1-amine
CID 114622827
N-[(2,2-dimethylcyclopentyl)-(4-methoxy-3-methylphenyl)methyl]propan-1-amine
CID 107177570
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine
CID 107190949
N-[(3-bromo-2,6-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine
CID 107191868
N-[(2,2-dimethylcyclohexyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine
CID 107177546
N-[(2,2-dimethylcyclohexyl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 107188801
N-[(4-bromophenyl)-(oxolan-2-yl)methyl]propan-1-amine
CID 43494552
N-[(4-bromo-2,5-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine
CID 107177844
N-[(2,2-dimethylcyclopentyl)-(4-methoxyphenyl)methyl]ethanamine
CID 107177351

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromophenyl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine (CID 107177481) is N-[(4-bromophenyl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromophenyl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromophenyl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine is CCCNC(c1ccc(Br)cc1)C1CCCCC1(C)C.
What is the InChIKey of N-[(4-bromophenyl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine?
The InChIKey is MFPXZDTUPDHEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN/c1-4-13-20-17(14-8-10-15(19)11-9-14)16-7-5-6-12-18(16,2)3/h8-11,16-17,20H,4-7,12-13H2,1-3H3.
What are the key properties of N-[(4-bromophenyl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine?
N-[(4-bromophenyl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine has a molecular weight of 338.33 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine is sourced from PubChem (CID 107177481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).