N-(2-bromo-5-methylphenyl)-1-propylazepan-4-amine

C16H25BrN2 — CID 82761578

IUPACN-(2-bromo-5-methylphenyl)-1-propylazepan-4-amine
SMILESCCCN1CCCC(Nc2cc(C)ccc2Br)CC1
InChIInChI=1S/C16H25BrN2/c1-3-9-19-10-4-5-14(8-11-19)18-16-12-13(2)6-7-15(16)17/h6-7,12,14,18H,3-5,8-11H2,1-2H3
InChIKeySXEQQFAIBWRGHT-UHFFFAOYSA-N
MW325.29 g/mol
LogP4.43
Rot. Bonds4

About N-(2-bromo-5-methylphenyl)-1-propylazepan-4-amine

N-(2-bromo-5-methylphenyl)-1-propylazepan-4-amine (PubChem CID 82761578) has the molecular formula C16H25BrN2 and a molecular weight of 325.29 g/mol. Its IUPAC name is N-(2-bromo-5-methylphenyl)-1-propylazepan-4-amine.

Molecular Properties

Compound NameN-(2-bromo-5-methylphenyl)-1-propylazepan-4-amine
PubChem CID82761578
Molecular FormulaC16H25BrN2
Molecular Weight325.29 g/mol
Exact Mass324.12
IUPAC NameN-(2-bromo-5-methylphenyl)-1-propylazepan-4-amine
SMILESCCCN1CCCC(Nc2cc(C)ccc2Br)CC1
InChIInChI=1S/C16H25BrN2/c1-3-9-19-10-4-5-14(8-11-19)18-16-12-13(2)6-7-15(16)17/h6-7,12,14,18H,3-5,8-11H2,1-2H3
InChIKeySXEQQFAIBWRGHT-UHFFFAOYSA-N
XLogP4.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-methylphenyl)-1-propylazepan-4-amine?
The IUPAC name of N-(2-bromo-5-methylphenyl)-1-propylazepan-4-amine (CID 82761578) is N-(2-bromo-5-methylphenyl)-1-propylazepan-4-amine.
What is the SMILES notation for N-(2-bromo-5-methylphenyl)-1-propylazepan-4-amine?
The canonical SMILES for N-(2-bromo-5-methylphenyl)-1-propylazepan-4-amine is CCCN1CCCC(Nc2cc(C)ccc2Br)CC1.
What is the InChIKey of N-(2-bromo-5-methylphenyl)-1-propylazepan-4-amine?
The InChIKey is SXEQQFAIBWRGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2/c1-3-9-19-10-4-5-14(8-11-19)18-16-12-13(2)6-7-15(16)17/h6-7,12,14,18H,3-5,8-11H2,1-2H3.
What are the key properties of N-(2-bromo-5-methylphenyl)-1-propylazepan-4-amine?
N-(2-bromo-5-methylphenyl)-1-propylazepan-4-amine has a molecular weight of 325.29 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-methylphenyl)-1-propylazepan-4-amine is sourced from PubChem (CID 82761578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).