2-bromo-N-[(4-tert-butylcyclohexyl)methyl]aniline

C17H26BrN — CID 104574749

IUPAC2-bromo-N-[(4-tert-butylcyclohexyl)methyl]aniline
SMILESCC(C)(C)C1CCC(CNc2ccccc2Br)CC1
InChIInChI=1S/C17H26BrN/c1-17(2,3)14-10-8-13(9-11-14)12-19-16-7-5-4-6-15(16)18/h4-7,13-14,19H,8-12H2,1-3H3
InChIKeyYCCULQVBWKBSQG-UHFFFAOYSA-N
MW324.31 g/mol
LogP5.71
Rot. Bonds3

About 2-bromo-N-[(4-tert-butylcyclohexyl)methyl]aniline

2-bromo-N-[(4-tert-butylcyclohexyl)methyl]aniline (PubChem CID 104574749) has the molecular formula C17H26BrN and a molecular weight of 324.31 g/mol. Its IUPAC name is 2-bromo-N-[(4-tert-butylcyclohexyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[(4-tert-butylcyclohexyl)methyl]aniline
PubChem CID104574749
Molecular FormulaC17H26BrN
Molecular Weight324.31 g/mol
Exact Mass323.12
IUPAC Name2-bromo-N-[(4-tert-butylcyclohexyl)methyl]aniline
SMILESCC(C)(C)C1CCC(CNc2ccccc2Br)CC1
InChIInChI=1S/C17H26BrN/c1-17(2,3)14-10-8-13(9-11-14)12-19-16-7-5-4-6-15(16)18/h4-7,13-14,19H,8-12H2,1-3H3
InChIKeyYCCULQVBWKBSQG-UHFFFAOYSA-N
XLogP5.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.31
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-N-(cyclobutylmethyl)aniline
CID 65457106
3-bromo-2-methyl-N-[(4-methylcyclohexyl)methyl]aniline
CID 107629684
2-[[(4-tert-butylcyclohexyl)methylamino]methyl]phenol
CID 114331599
N-[(4-tert-butylcyclohexyl)methyl]-2,6-dimethylpyridin-3-amine
CID 104575186
tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate
CID 97057064
N-[(4-tert-butylcyclohexyl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 107849959
N-[(4-tert-butylcyclohexyl)methyl]-2-chloro-4-methylaniline
CID 104574833
N-[(4-tert-butylcyclohexyl)methyl]-2,3,5-trifluoroaniline
CID 104575070
3-[(4-tert-butylcyclohexyl)methylamino]-4-methylbenzonitrile
CID 104575046
N-(cyclopropylmethyl)-2-[(dimethylamino)methyl]aniline
CID 43750217
2-bromo-N-(cyclopropylmethyl)-4-fluoroaniline
CID 43560333
2-[[2-(cyclopropylmethylamino)anilino]methylidene]propanedinitrile
CID 168544399

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-tert-butylcyclohexyl)methyl]aniline?
The IUPAC name of 2-bromo-N-[(4-tert-butylcyclohexyl)methyl]aniline (CID 104574749) is 2-bromo-N-[(4-tert-butylcyclohexyl)methyl]aniline.
What is the SMILES notation for 2-bromo-N-[(4-tert-butylcyclohexyl)methyl]aniline?
The canonical SMILES for 2-bromo-N-[(4-tert-butylcyclohexyl)methyl]aniline is CC(C)(C)C1CCC(CNc2ccccc2Br)CC1.
What is the InChIKey of 2-bromo-N-[(4-tert-butylcyclohexyl)methyl]aniline?
The InChIKey is YCCULQVBWKBSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN/c1-17(2,3)14-10-8-13(9-11-14)12-19-16-7-5-4-6-15(16)18/h4-7,13-14,19H,8-12H2,1-3H3.
What are the key properties of 2-bromo-N-[(4-tert-butylcyclohexyl)methyl]aniline?
2-bromo-N-[(4-tert-butylcyclohexyl)methyl]aniline has a molecular weight of 324.31 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-tert-butylcyclohexyl)methyl]aniline is sourced from PubChem (CID 104574749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).