(1S)-1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethanamine

C15H23BrN2 — CID 63624095

IUPAC(1S)-1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethanamine
SMILESCC1CCCN(c2ccc([C@H](C)N)cc2Br)CC1
InChIInChI=1S/C15H23BrN2/c1-11-4-3-8-18(9-7-11)15-6-5-13(12(2)17)10-14(15)16/h5-6,10-12H,3-4,7-9,17H2,1-2H3/t11?,12-/m0/s1
InChIKeyKRZNOFSWVHHTHL-KIYNQFGBSA-N
MW311.27 g/mol
LogP4.10
Rot. Bonds2

About (1S)-1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethanamine

(1S)-1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethanamine (PubChem CID 63624095) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethanamine
PubChem CID63624095
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC Name(1S)-1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethanamine
SMILESCC1CCCN(c2ccc([C@H](C)N)cc2Br)CC1
InChIInChI=1S/C15H23BrN2/c1-11-4-3-8-18(9-7-11)15-6-5-13(12(2)17)10-14(15)16/h5-6,10-12H,3-4,7-9,17H2,1-2H3/t11?,12-/m0/s1
InChIKeyKRZNOFSWVHHTHL-KIYNQFGBSA-N
XLogP4.10
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[3-bromo-4-(4-methylpiperidin-1-yl)phenyl]ethanamine
CID 78935793
1-[3-chloro-4-(4-methylazepan-1-yl)phenyl]ethanamine
CID 63623731
(1S)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanamine
CID 78992773
1-[4-[(1R)-1-aminoethyl]-2-bromophenyl]piperidin-3-ol
CID 78934473
(1R)-1-[3-bromo-4-(3,4-dimethylpiperidin-1-yl)phenyl]ethanamine
CID 104874422
N-[1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethyl]propan-1-amine
CID 63622984
1-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-4-methylpiperidin-3-ol
CID 102958923
(1S)-1-[3-bromo-4-(3,5-dimethylpiperidin-1-yl)phenyl]ethanamine
CID 63368310
1-[4-[(1R)-1-aminoethyl]-2-bromophenyl]piperidine-3-carboxamide
CID 78936049
(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 78935877
1-[3-bromo-4-(1,4-oxazepan-4-yl)phenyl]ethanamine
CID 62973068
1-(3-bromo-4-morpholin-4-ylphenyl)ethanamine
CID 62908814

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethanamine?
The IUPAC name of (1S)-1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethanamine (CID 63624095) is (1S)-1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethanamine is CC1CCCN(c2ccc([C@H](C)N)cc2Br)CC1.
What is the InChIKey of (1S)-1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethanamine?
The InChIKey is KRZNOFSWVHHTHL-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-11-4-3-8-18(9-7-11)15-6-5-13(12(2)17)10-14(15)16/h5-6,10-12H,3-4,7-9,17H2,1-2H3/t11?,12-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethanamine?
(1S)-1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethanamine has a molecular weight of 311.27 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethanamine is sourced from PubChem (CID 63624095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).