N-[(2-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine

C18H28BrN — CID 105027676

IUPACN-[(2-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine
SMILESCCCNC(c1ccc(C)cc1Br)C1CCCCCC1
InChIInChI=1S/C18H28BrN/c1-3-12-20-18(15-8-6-4-5-7-9-15)16-11-10-14(2)13-17(16)19/h10-11,13,15,18,20H,3-9,12H2,1-2H3
InChIKeyDFGRAQGXUXGJFP-UHFFFAOYSA-N
MW338.33 g/mol
LogP5.77
Rot. Bonds5

About N-[(2-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine

N-[(2-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine (PubChem CID 105027676) has the molecular formula C18H28BrN and a molecular weight of 338.33 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine
PubChem CID105027676
Molecular FormulaC18H28BrN
Molecular Weight338.33 g/mol
Exact Mass337.14
IUPAC NameN-[(2-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine
SMILESCCCNC(c1ccc(C)cc1Br)C1CCCCCC1
InChIInChI=1S/C18H28BrN/c1-3-12-20-18(15-8-6-4-5-7-9-15)16-11-10-14(2)13-17(16)19/h10-11,13,15,18,20H,3-9,12H2,1-2H3
InChIKeyDFGRAQGXUXGJFP-UHFFFAOYSA-N
XLogP5.77
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 ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2-bromo-4-methylphenyl)-cycloheptylmethyl]ethanamine
CID 105027710
N-[cyclooctyl-(2,4-dimethylphenyl)methyl]propan-1-amine
CID 65018552
N-[(2-bromo-4-chlorophenyl)-cyclohexylmethyl]propan-1-amine
CID 107991761
N-[cyclobutyl-(2,4-dimethylphenyl)methyl]propan-1-amine
CID 43495555
N-[cyclopropyl-(2,4-dibromophenyl)methyl]propan-1-amine
CID 107946084
N-[cycloheptyl-(2-methoxy-5-methylphenyl)methyl]propan-1-amine
CID 63501845
N-[(3-bromo-2-methylphenyl)-cyclohexylmethyl]propan-1-amine
CID 114981055
N-[(4-bromo-2-fluorophenyl)-cyclohexylmethyl]propan-1-amine
CID 114906699
N-[(3-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine
CID 105027860
N-[(4-bromo-3-methylphenyl)-cycloheptylmethyl]propan-1-amine
CID 105027651
N-[cyclopropyl-(2,5-dibromo-4-methylphenyl)methyl]propan-1-amine
CID 81474265
N-[(3-bromo-5-methylphenyl)-cyclohexylmethyl]propan-1-amine
CID 114981193

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine?
The IUPAC name of N-[(2-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine (CID 105027676) is N-[(2-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine is CCCNC(c1ccc(C)cc1Br)C1CCCCCC1.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine?
The InChIKey is DFGRAQGXUXGJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN/c1-3-12-20-18(15-8-6-4-5-7-9-15)16-11-10-14(2)13-17(16)19/h10-11,13,15,18,20H,3-9,12H2,1-2H3.
What are the key properties of N-[(2-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine?
N-[(2-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine has a molecular weight of 338.33 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine is sourced from PubChem (CID 105027676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).