[1-[5-bromo-2-(methylaminomethyl)phenyl]azepan-2-yl]methanol

C15H23BrN2O — CID 116635480

IUPAC[1-[5-bromo-2-(methylaminomethyl)phenyl]azepan-2-yl]methanol
SMILESCNCc1ccc(Br)cc1N1CCCCCC1CO
InChIInChI=1S/C15H23BrN2O/c1-17-10-12-6-7-13(16)9-15(12)18-8-4-2-3-5-14(18)11-19/h6-7,9,14,17,19H,2-5,8,10-11H2,1H3
InChIKeyZTCCSUDPXVIGKX-UHFFFAOYSA-N
MW327.27 g/mol
LogP2.91
Rot. Bonds4

About [1-[5-bromo-2-(methylaminomethyl)phenyl]azepan-2-yl]methanol

[1-[5-bromo-2-(methylaminomethyl)phenyl]azepan-2-yl]methanol (PubChem CID 116635480) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is [1-[5-bromo-2-(methylaminomethyl)phenyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[5-bromo-2-(methylaminomethyl)phenyl]azepan-2-yl]methanol
PubChem CID116635480
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name[1-[5-bromo-2-(methylaminomethyl)phenyl]azepan-2-yl]methanol
SMILESCNCc1ccc(Br)cc1N1CCCCCC1CO
InChIInChI=1S/C15H23BrN2O/c1-17-10-12-6-7-13(16)9-15(12)18-8-4-2-3-5-14(18)11-19/h6-7,9,14,17,19H,2-5,8,10-11H2,1H3
InChIKeyZTCCSUDPXVIGKX-UHFFFAOYSA-N
XLogP2.91
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[5-bromo-2-(methylaminomethyl)phenyl]pyrrolidin-2-yl]methanol
CID 61411184
[1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 63060243
[1-[5-chloro-2-(ethylaminomethyl)phenyl]azepan-2-yl]methanol
CID 114853911
[1-(2-amino-5-bromophenyl)piperidin-2-yl]methanol
CID 65342923
1-(4-bromo-2-piperidin-1-ylphenyl)-N-methylmethanamine
CID 43281124
1-[4-bromo-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-N-methylmethanamine
CID 79921173
N-[[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
CID 54885884
[1-[4-fluoro-2-(methylaminomethyl)phenyl]pyrrolidin-2-yl]methanol
CID 61411386
[1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol
CID 114848729
[1-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]piperidin-2-yl]methanol
CID 114848738
5-bromo-2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
CID 114890498
[1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 114848744

Frequently Asked Questions

What is the IUPAC name of [1-[5-bromo-2-(methylaminomethyl)phenyl]azepan-2-yl]methanol?
The IUPAC name of [1-[5-bromo-2-(methylaminomethyl)phenyl]azepan-2-yl]methanol (CID 116635480) is [1-[5-bromo-2-(methylaminomethyl)phenyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[5-bromo-2-(methylaminomethyl)phenyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[5-bromo-2-(methylaminomethyl)phenyl]azepan-2-yl]methanol is CNCc1ccc(Br)cc1N1CCCCCC1CO.
What is the InChIKey of [1-[5-bromo-2-(methylaminomethyl)phenyl]azepan-2-yl]methanol?
The InChIKey is ZTCCSUDPXVIGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-17-10-12-6-7-13(16)9-15(12)18-8-4-2-3-5-14(18)11-19/h6-7,9,14,17,19H,2-5,8,10-11H2,1H3.
What are the key properties of [1-[5-bromo-2-(methylaminomethyl)phenyl]azepan-2-yl]methanol?
[1-[5-bromo-2-(methylaminomethyl)phenyl]azepan-2-yl]methanol has a molecular weight of 327.27 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-bromo-2-(methylaminomethyl)phenyl]azepan-2-yl]methanol is sourced from PubChem (CID 116635480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).