1-[4-bromo-2-(4-propan-2-ylazepan-1-yl)phenyl]-N-methylethanamine

C18H29BrN2 — CID 82956637

IUPAC1-[4-bromo-2-(4-propan-2-ylazepan-1-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1N1CCCC(C(C)C)CC1
InChIInChI=1S/C18H29BrN2/c1-13(2)15-6-5-10-21(11-9-15)18-12-16(19)7-8-17(18)14(3)20-4/h7-8,12-15,20H,5-6,9-11H2,1-4H3
InChIKeyQQUCOEXXMXGVBK-UHFFFAOYSA-N
MW353.35 g/mol
LogP4.99
Rot. Bonds4

About 1-[4-bromo-2-(4-propan-2-ylazepan-1-yl)phenyl]-N-methylethanamine

1-[4-bromo-2-(4-propan-2-ylazepan-1-yl)phenyl]-N-methylethanamine (PubChem CID 82956637) has the molecular formula C18H29BrN2 and a molecular weight of 353.35 g/mol. Its IUPAC name is 1-[4-bromo-2-(4-propan-2-ylazepan-1-yl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(4-propan-2-ylazepan-1-yl)phenyl]-N-methylethanamine
PubChem CID82956637
Molecular FormulaC18H29BrN2
Molecular Weight353.35 g/mol
Exact Mass352.15
IUPAC Name1-[4-bromo-2-(4-propan-2-ylazepan-1-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1N1CCCC(C(C)C)CC1
InChIInChI=1S/C18H29BrN2/c1-13(2)15-6-5-10-21(11-9-15)18-12-16(19)7-8-17(18)14(3)20-4/h7-8,12-15,20H,5-6,9-11H2,1-4H3
InChIKeyQQUCOEXXMXGVBK-UHFFFAOYSA-N
XLogP4.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(4-propan-2-ylazepan-1-yl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[4-bromo-2-(4-propan-2-ylazepan-1-yl)phenyl]-N-methylethanamine (CID 82956637) is 1-[4-bromo-2-(4-propan-2-ylazepan-1-yl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-bromo-2-(4-propan-2-ylazepan-1-yl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-bromo-2-(4-propan-2-ylazepan-1-yl)phenyl]-N-methylethanamine is CNC(C)c1ccc(Br)cc1N1CCCC(C(C)C)CC1.
What is the InChIKey of 1-[4-bromo-2-(4-propan-2-ylazepan-1-yl)phenyl]-N-methylethanamine?
The InChIKey is QQUCOEXXMXGVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2/c1-13(2)15-6-5-10-21(11-9-15)18-12-16(19)7-8-17(18)14(3)20-4/h7-8,12-15,20H,5-6,9-11H2,1-4H3.
What are the key properties of 1-[4-bromo-2-(4-propan-2-ylazepan-1-yl)phenyl]-N-methylethanamine?
1-[4-bromo-2-(4-propan-2-ylazepan-1-yl)phenyl]-N-methylethanamine has a molecular weight of 353.35 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(4-propan-2-ylazepan-1-yl)phenyl]-N-methylethanamine is sourced from PubChem (CID 82956637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).