1-(4-bromo-3-methylphenyl)-N-ethyl-5-methylhexan-1-amine

C16H26BrN — CID 105028649

IUPAC1-(4-bromo-3-methylphenyl)-N-ethyl-5-methylhexan-1-amine
SMILESCCNC(CCCC(C)C)c1ccc(Br)c(C)c1
InChIInChI=1S/C16H26BrN/c1-5-18-16(8-6-7-12(2)3)14-9-10-15(17)13(4)11-14/h9-12,16,18H,5-8H2,1-4H3
InChIKeyPZYCCBPPHOZTKN-UHFFFAOYSA-N
MW312.30 g/mol
LogP5.23
Rot. Bonds7

About 1-(4-bromo-3-methylphenyl)-N-ethyl-5-methylhexan-1-amine

1-(4-bromo-3-methylphenyl)-N-ethyl-5-methylhexan-1-amine (PubChem CID 105028649) has the molecular formula C16H26BrN and a molecular weight of 312.30 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-N-ethyl-5-methylhexan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-N-ethyl-5-methylhexan-1-amine
PubChem CID105028649
Molecular FormulaC16H26BrN
Molecular Weight312.30 g/mol
Exact Mass311.12
IUPAC Name1-(4-bromo-3-methylphenyl)-N-ethyl-5-methylhexan-1-amine
SMILESCCNC(CCCC(C)C)c1ccc(Br)c(C)c1
InChIInChI=1S/C16H26BrN/c1-5-18-16(8-6-7-12(2)3)14-9-10-15(17)13(4)11-14/h9-12,16,18H,5-8H2,1-4H3
InChIKeyPZYCCBPPHOZTKN-UHFFFAOYSA-N
XLogP5.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.30
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-(4-bromo-3-methylphenyl)-5-methylhexan-1-ol
CID 124567296
1-(4-bromo-3-methylphenyl)-N-methylhexan-1-amine
CID 115837445
1-(4-bromo-3-methylphenyl)-N-ethyl-3-phenylpropan-1-amine
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1-(4-bromo-3-methylphenyl)-N-ethyl-2-propan-2-yloxyethanamine
CID 105013094
1-(4-fluoro-3-methylphenyl)-5-methyl-N-propylhexan-1-amine
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1-(4-bromo-3-methylphenyl)-4-methoxy-N-methylbutan-1-amine
CID 105055012
1-(4-bromo-3-methylphenyl)-N-methylhex-5-en-1-amine
CID 104986986
1-(4-bromo-2-fluorophenyl)-N-ethyl-5-methylhexan-1-amine
CID 114906644
1-(4-bromo-3-methylphenyl)-2-(3,5-difluorophenyl)-N-ethylethanamine
CID 105412567
1-(6-bromonaphthalen-2-yl)-N-ethylpentan-1-amine
CID 115832663
1-(4-bromo-3-chlorophenyl)-N-ethylbutan-1-amine
CID 114981903
1-(4-chloro-3-methylphenyl)-N-ethyloctan-1-amine
CID 115832279

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-N-ethyl-5-methylhexan-1-amine?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-N-ethyl-5-methylhexan-1-amine (CID 105028649) is 1-(4-bromo-3-methylphenyl)-N-ethyl-5-methylhexan-1-amine.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-N-ethyl-5-methylhexan-1-amine?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-N-ethyl-5-methylhexan-1-amine is CCNC(CCCC(C)C)c1ccc(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-N-ethyl-5-methylhexan-1-amine?
The InChIKey is PZYCCBPPHOZTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN/c1-5-18-16(8-6-7-12(2)3)14-9-10-15(17)13(4)11-14/h9-12,16,18H,5-8H2,1-4H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-N-ethyl-5-methylhexan-1-amine?
1-(4-bromo-3-methylphenyl)-N-ethyl-5-methylhexan-1-amine has a molecular weight of 312.30 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-N-ethyl-5-methylhexan-1-amine is sourced from PubChem (CID 105028649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).