2-(3-bromo-4-methylphenyl)-1-tert-butylazepan-3-amine

C17H27BrN2 — CID 105411556

IUPAC2-(3-bromo-4-methylphenyl)-1-tert-butylazepan-3-amine
SMILESCc1ccc(C2C(N)CCCCN2C(C)(C)C)cc1Br
InChIInChI=1S/C17H27BrN2/c1-12-8-9-13(11-14(12)18)16-15(19)7-5-6-10-20(16)17(2,3)4/h8-9,11,15-16H,5-7,10,19H2,1-4H3
InChIKeyZGQTYCIDKHWTQL-UHFFFAOYSA-N
MW339.32 g/mol
LogP4.41
Rot. Bonds1

About 2-(3-bromo-4-methylphenyl)-1-tert-butylazepan-3-amine

2-(3-bromo-4-methylphenyl)-1-tert-butylazepan-3-amine (PubChem CID 105411556) has the molecular formula C17H27BrN2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)-1-tert-butylazepan-3-amine.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)-1-tert-butylazepan-3-amine
PubChem CID105411556
Molecular FormulaC17H27BrN2
Molecular Weight339.32 g/mol
Exact Mass338.14
IUPAC Name2-(3-bromo-4-methylphenyl)-1-tert-butylazepan-3-amine
SMILESCc1ccc(C2C(N)CCCCN2C(C)(C)C)cc1Br
InChIInChI=1S/C17H27BrN2/c1-12-8-9-13(11-14(12)18)16-15(19)7-5-6-10-20(16)17(2,3)4/h8-9,11,15-16H,5-7,10,19H2,1-4H3
InChIKeyZGQTYCIDKHWTQL-UHFFFAOYSA-N
XLogP4.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-2-(3-chloro-4-fluorophenyl)azepan-3-amine
CID 81159154
1-tert-butyl-2-(3-chloro-4-fluorophenyl)piperidin-3-amine
CID 81159903
2-(4-bromo-5-methylthiophen-2-yl)-1-tert-butylpiperidin-3-amine
CID 102844737
2-(3,4-dibromophenyl)-1-ethylazepan-3-amine
CID 114077570
6-amino-7-(3-bromo-4-methylphenyl)-1-propylazepan-2-one
CID 105411529
1-[2-(3-bromo-4-methylphenyl)-1-ethylazepan-3-yl]-N-methylmethanamine
CID 105411489
2-bromo-4-cyclopropyl-1-methylbenzene
CID 66521055
[2-(4-bromo-3-methylphenyl)-1-ethylazepan-3-yl]methanamine
CID 66479697
5-(3-bromo-4-methylphenyl)imidazolidine-2,4-dione
CID 105401742
[2-(4-bromo-3-methylphenyl)-1-cyclopropylpiperidin-3-yl]methanamine
CID 66481295
[2-(3-bromo-4-methylphenyl)oxan-3-yl]methanamine
CID 105411661
2-(4-bromo-3-methylphenyl)-1-propylpyrrolidin-3-amine
CID 66478713

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylphenyl)-1-tert-butylazepan-3-amine?
The IUPAC name of 2-(3-bromo-4-methylphenyl)-1-tert-butylazepan-3-amine (CID 105411556) is 2-(3-bromo-4-methylphenyl)-1-tert-butylazepan-3-amine.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)-1-tert-butylazepan-3-amine?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)-1-tert-butylazepan-3-amine is Cc1ccc(C2C(N)CCCCN2C(C)(C)C)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)-1-tert-butylazepan-3-amine?
The InChIKey is ZGQTYCIDKHWTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2/c1-12-8-9-13(11-14(12)18)16-15(19)7-5-6-10-20(16)17(2,3)4/h8-9,11,15-16H,5-7,10,19H2,1-4H3.
What are the key properties of 2-(3-bromo-4-methylphenyl)-1-tert-butylazepan-3-amine?
2-(3-bromo-4-methylphenyl)-1-tert-butylazepan-3-amine has a molecular weight of 339.32 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenyl)-1-tert-butylazepan-3-amine is sourced from PubChem (CID 105411556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).