N-[(4-bromo-3,5-dimethylphenyl)-cycloheptylmethyl]ethanamine

C18H28BrN — CID 114330720

IUPACN-[(4-bromo-3,5-dimethylphenyl)-cycloheptylmethyl]ethanamine
SMILESCCNC(c1cc(C)c(Br)c(C)c1)C1CCCCCC1
InChIInChI=1S/C18H28BrN/c1-4-20-18(15-9-7-5-6-8-10-15)16-11-13(2)17(19)14(3)12-16/h11-12,15,18,20H,4-10H2,1-3H3
InChIKeyORAFQLXRQSDUPM-UHFFFAOYSA-N
MW338.33 g/mol
LogP5.69
Rot. Bonds4

About N-[(4-bromo-3,5-dimethylphenyl)-cycloheptylmethyl]ethanamine

N-[(4-bromo-3,5-dimethylphenyl)-cycloheptylmethyl]ethanamine (PubChem CID 114330720) has the molecular formula C18H28BrN and a molecular weight of 338.33 g/mol. Its IUPAC name is N-[(4-bromo-3,5-dimethylphenyl)-cycloheptylmethyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3,5-dimethylphenyl)-cycloheptylmethyl]ethanamine
PubChem CID114330720
Molecular FormulaC18H28BrN
Molecular Weight338.33 g/mol
Exact Mass337.14
IUPAC NameN-[(4-bromo-3,5-dimethylphenyl)-cycloheptylmethyl]ethanamine
SMILESCCNC(c1cc(C)c(Br)c(C)c1)C1CCCCCC1
InChIInChI=1S/C18H28BrN/c1-4-20-18(15-9-7-5-6-8-10-15)16-11-13(2)17(19)14(3)12-16/h11-12,15,18,20H,4-10H2,1-3H3
InChIKeyORAFQLXRQSDUPM-UHFFFAOYSA-N
XLogP5.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.33
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[cyclooctyl-(4-fluoro-3,5-dimethylphenyl)methyl]ethanamine
CID 65299109
N-[cycloheptyl-(3,4-dimethylphenyl)methyl]ethanamine
CID 63507724
N-[(3-chloro-5-methylphenyl)-cyclohexylmethyl]ethanamine
CID 114980853
N-[(5-bromothiophen-3-yl)-cyclopentylmethyl]ethanamine
CID 105080844
N-[cyclopentyl-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 79704680
N-[cycloheptyl-(2,3,5,6-tetramethylphenyl)methyl]ethanamine
CID 63508117
N-[cycloheptyl-(3-methylphenyl)methyl]ethanamine
CID 65399254
N-[(3-bromo-4-fluorophenyl)-cyclohexylmethyl]ethanamine
CID 79747514
N-[(4-bromo-3-methylphenyl)-cycloheptylmethyl]propan-1-amine
CID 105027651
N-[cycloheptyl-(3-methoxy-4-methylphenyl)methyl]ethanamine
CID 105027735
N-[cyclopentyl-(3-methylphenyl)methyl]ethanamine
CID 60818890
N-[(2-bromo-4-methylphenyl)-cycloheptylmethyl]ethanamine
CID 105027710

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3,5-dimethylphenyl)-cycloheptylmethyl]ethanamine?
The IUPAC name of N-[(4-bromo-3,5-dimethylphenyl)-cycloheptylmethyl]ethanamine (CID 114330720) is N-[(4-bromo-3,5-dimethylphenyl)-cycloheptylmethyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-3,5-dimethylphenyl)-cycloheptylmethyl]ethanamine?
The canonical SMILES for N-[(4-bromo-3,5-dimethylphenyl)-cycloheptylmethyl]ethanamine is CCNC(c1cc(C)c(Br)c(C)c1)C1CCCCCC1.
What is the InChIKey of N-[(4-bromo-3,5-dimethylphenyl)-cycloheptylmethyl]ethanamine?
The InChIKey is ORAFQLXRQSDUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN/c1-4-20-18(15-9-7-5-6-8-10-15)16-11-13(2)17(19)14(3)12-16/h11-12,15,18,20H,4-10H2,1-3H3.
What are the key properties of N-[(4-bromo-3,5-dimethylphenyl)-cycloheptylmethyl]ethanamine?
N-[(4-bromo-3,5-dimethylphenyl)-cycloheptylmethyl]ethanamine has a molecular weight of 338.33 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3,5-dimethylphenyl)-cycloheptylmethyl]ethanamine is sourced from PubChem (CID 114330720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).