(2-bromo-5-methylphenyl)-(4-butylphenyl)methanamine

C18H22BrN — CID 81111134

IUPAC(2-bromo-5-methylphenyl)-(4-butylphenyl)methanamine
SMILESCCCCc1ccc(C(N)c2cc(C)ccc2Br)cc1
InChIInChI=1S/C18H22BrN/c1-3-4-5-14-7-9-15(10-8-14)18(20)16-12-13(2)6-11-17(16)19/h6-12,18H,3-5,20H2,1-2H3
InChIKeyIDMZMSHMRINRDO-UHFFFAOYSA-N
MW332.29 g/mol
LogP5.15
Rot. Bonds5

About (2-bromo-5-methylphenyl)-(4-butylphenyl)methanamine

(2-bromo-5-methylphenyl)-(4-butylphenyl)methanamine (PubChem CID 81111134) has the molecular formula C18H22BrN and a molecular weight of 332.29 g/mol. Its IUPAC name is (2-bromo-5-methylphenyl)-(4-butylphenyl)methanamine.

Molecular Properties

Compound Name(2-bromo-5-methylphenyl)-(4-butylphenyl)methanamine
PubChem CID81111134
Molecular FormulaC18H22BrN
Molecular Weight332.29 g/mol
Exact Mass331.09
IUPAC Name(2-bromo-5-methylphenyl)-(4-butylphenyl)methanamine
SMILESCCCCc1ccc(C(N)c2cc(C)ccc2Br)cc1
InChIInChI=1S/C18H22BrN/c1-3-4-5-14-7-9-15(10-8-14)18(20)16-12-13(2)6-11-17(16)19/h6-12,18H,3-5,20H2,1-2H3
InChIKeyIDMZMSHMRINRDO-UHFFFAOYSA-N
XLogP5.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.29
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2-bromo-5-methylphenyl)-(4-ethylphenyl)methanamine
CID 81109837
(2-bromo-5-fluorophenyl)-(4-butylphenyl)methanamine
CID 43096393
(2-bromo-5-methylphenyl)-(4-butylphenyl)methanol
CID 81112230
1-(2-bromo-5-methylphenyl)-1-(4-butylphenyl)-N-methylmethanamine
CID 81110681
(4-bromo-2-methylphenyl)-(4-butylphenyl)methanamine
CID 43629735
(2-bromo-5-methylphenyl)-(4-tert-butylphenyl)methanamine
CID 81110803
(5-bromothiophen-3-yl)-(4-butylphenyl)methanamine
CID 107960521
(2-bromo-5-methylphenyl)-(3-ethylphenyl)methanamine
CID 105018919
(4-butylphenyl)-(2,5-dimethylfuran-3-yl)methanamine
CID 43464336
(2,5-dimethylphenyl)-(4-ethylphenyl)methanamine
CID 43198611
(2-bromo-5-methylphenyl)-(2,5-diethylphenyl)methanamine
CID 81110402
(2-bromo-5-methylphenyl)-(3-fluoro-4-methylphenyl)methanamine
CID 107130353

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methylphenyl)-(4-butylphenyl)methanamine?
The IUPAC name of (2-bromo-5-methylphenyl)-(4-butylphenyl)methanamine (CID 81111134) is (2-bromo-5-methylphenyl)-(4-butylphenyl)methanamine.
What is the SMILES notation for (2-bromo-5-methylphenyl)-(4-butylphenyl)methanamine?
The canonical SMILES for (2-bromo-5-methylphenyl)-(4-butylphenyl)methanamine is CCCCc1ccc(C(N)c2cc(C)ccc2Br)cc1.
What is the InChIKey of (2-bromo-5-methylphenyl)-(4-butylphenyl)methanamine?
The InChIKey is IDMZMSHMRINRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN/c1-3-4-5-14-7-9-15(10-8-14)18(20)16-12-13(2)6-11-17(16)19/h6-12,18H,3-5,20H2,1-2H3.
What are the key properties of (2-bromo-5-methylphenyl)-(4-butylphenyl)methanamine?
(2-bromo-5-methylphenyl)-(4-butylphenyl)methanamine has a molecular weight of 332.29 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methylphenyl)-(4-butylphenyl)methanamine is sourced from PubChem (CID 81111134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).