N-(3-bromo-5-chloro-2-methoxyphenyl)-1-propan-2-ylazepan-4-amine

C16H24BrClN2O — CID 65074357

IUPACN-(3-bromo-5-chloro-2-methoxyphenyl)-1-propan-2-ylazepan-4-amine
SMILESCOc1c(Br)cc(Cl)cc1NC1CCCN(C(C)C)CC1
InChIInChI=1S/C16H24BrClN2O/c1-11(2)20-7-4-5-13(6-8-20)19-15-10-12(18)9-14(17)16(15)21-3/h9-11,13,19H,4-8H2,1-3H3
InChIKeyZKBPUHQVFRJPKH-UHFFFAOYSA-N
MW375.74 g/mol
LogP4.79
Rot. Bonds4

About N-(3-bromo-5-chloro-2-methoxyphenyl)-1-propan-2-ylazepan-4-amine

N-(3-bromo-5-chloro-2-methoxyphenyl)-1-propan-2-ylazepan-4-amine (PubChem CID 65074357) has the molecular formula C16H24BrClN2O and a molecular weight of 375.74 g/mol. Its IUPAC name is N-(3-bromo-5-chloro-2-methoxyphenyl)-1-propan-2-ylazepan-4-amine.

Molecular Properties

Compound NameN-(3-bromo-5-chloro-2-methoxyphenyl)-1-propan-2-ylazepan-4-amine
PubChem CID65074357
Molecular FormulaC16H24BrClN2O
Molecular Weight375.74 g/mol
Exact Mass374.08
IUPAC NameN-(3-bromo-5-chloro-2-methoxyphenyl)-1-propan-2-ylazepan-4-amine
SMILESCOc1c(Br)cc(Cl)cc1NC1CCCN(C(C)C)CC1
InChIInChI=1S/C16H24BrClN2O/c1-11(2)20-7-4-5-13(6-8-20)19-15-10-12(18)9-14(17)16(15)21-3/h9-11,13,19H,4-8H2,1-3H3
InChIKeyZKBPUHQVFRJPKH-UHFFFAOYSA-N
XLogP4.79
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.74
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-chloro-2-methoxyphenyl)-1-propan-2-ylazepan-4-amine?
The IUPAC name of N-(3-bromo-5-chloro-2-methoxyphenyl)-1-propan-2-ylazepan-4-amine (CID 65074357) is N-(3-bromo-5-chloro-2-methoxyphenyl)-1-propan-2-ylazepan-4-amine.
What is the SMILES notation for N-(3-bromo-5-chloro-2-methoxyphenyl)-1-propan-2-ylazepan-4-amine?
The canonical SMILES for N-(3-bromo-5-chloro-2-methoxyphenyl)-1-propan-2-ylazepan-4-amine is COc1c(Br)cc(Cl)cc1NC1CCCN(C(C)C)CC1.
What is the InChIKey of N-(3-bromo-5-chloro-2-methoxyphenyl)-1-propan-2-ylazepan-4-amine?
The InChIKey is ZKBPUHQVFRJPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrClN2O/c1-11(2)20-7-4-5-13(6-8-20)19-15-10-12(18)9-14(17)16(15)21-3/h9-11,13,19H,4-8H2,1-3H3.
What are the key properties of N-(3-bromo-5-chloro-2-methoxyphenyl)-1-propan-2-ylazepan-4-amine?
N-(3-bromo-5-chloro-2-methoxyphenyl)-1-propan-2-ylazepan-4-amine has a molecular weight of 375.74 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-chloro-2-methoxyphenyl)-1-propan-2-ylazepan-4-amine is sourced from PubChem (CID 65074357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).