N-[(2-bromo-4-methylphenyl)methyl]-N-methylazepan-4-amine

C15H23BrN2 — CID 107172051

IUPACN-[(2-bromo-4-methylphenyl)methyl]-N-methylazepan-4-amine
SMILESCc1ccc(CN(C)C2CCCNCC2)c(Br)c1
InChIInChI=1S/C15H23BrN2/c1-12-5-6-13(15(16)10-12)11-18(2)14-4-3-8-17-9-7-14/h5-6,10,14,17H,3-4,7-9,11H2,1-2H3
InChIKeyBDLMZZBXMXAPDC-UHFFFAOYSA-N
MW311.27 g/mol
LogP3.33
Rot. Bonds3

About N-[(2-bromo-4-methylphenyl)methyl]-N-methylazepan-4-amine

N-[(2-bromo-4-methylphenyl)methyl]-N-methylazepan-4-amine (PubChem CID 107172051) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)methyl]-N-methylazepan-4-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)methyl]-N-methylazepan-4-amine
PubChem CID107172051
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC NameN-[(2-bromo-4-methylphenyl)methyl]-N-methylazepan-4-amine
SMILESCc1ccc(CN(C)C2CCCNCC2)c(Br)c1
InChIInChI=1S/C15H23BrN2/c1-12-5-6-13(15(16)10-12)11-18(2)14-4-3-8-17-9-7-14/h5-6,10,14,17H,3-4,7-9,11H2,1-2H3
InChIKeyBDLMZZBXMXAPDC-UHFFFAOYSA-N
XLogP3.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromo-4-fluorophenyl)methyl]-N-methylazepan-4-amine
CID 104974386
N-[(2,4-dimethylphenyl)methyl]-N-methylpiperidin-4-amine
CID 83713467
N-[(2,4-dimethylphenyl)methyl]-N-methylpiperidin-3-amine
CID 63642105
N-[(4,5-dibromofuran-2-yl)methyl]-N-methylazepan-4-amine
CID 107172131
N-[(2-bromophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119912776
N-[(2-bromo-4-methylphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106624762
N-[(2-chloro-4-methylphenyl)methyl]-N-methylpiperidin-3-amine
CID 106865573
N-[(2,5-dichlorophenyl)methyl]-N-methylazepan-4-amine
CID 103519944
N-[(5-chloro-2-fluorophenyl)methyl]-N-methylazepan-4-amine
CID 104974374
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119913450
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylazepan-4-amine
CID 104974360
N-[(2-chloro-4-nitrophenyl)methyl]-N-methylazepan-4-amine
CID 104974321

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-N-methylazepan-4-amine?
The IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-N-methylazepan-4-amine (CID 107172051) is N-[(2-bromo-4-methylphenyl)methyl]-N-methylazepan-4-amine.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)methyl]-N-methylazepan-4-amine?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)methyl]-N-methylazepan-4-amine is Cc1ccc(CN(C)C2CCCNCC2)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)methyl]-N-methylazepan-4-amine?
The InChIKey is BDLMZZBXMXAPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-12-5-6-13(15(16)10-12)11-18(2)14-4-3-8-17-9-7-14/h5-6,10,14,17H,3-4,7-9,11H2,1-2H3.
What are the key properties of N-[(2-bromo-4-methylphenyl)methyl]-N-methylazepan-4-amine?
N-[(2-bromo-4-methylphenyl)methyl]-N-methylazepan-4-amine has a molecular weight of 311.27 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)methyl]-N-methylazepan-4-amine is sourced from PubChem (CID 107172051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).