[1-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]azepan-2-yl]methanol

C15H23ClN2O — CID 104891529

IUPAC[1-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]azepan-2-yl]methanol
SMILESC[C@@H](N)c1ccc(N2CCCCCC2CO)c(Cl)c1
InChIInChI=1S/C15H23ClN2O/c1-11(17)12-6-7-15(14(16)9-12)18-8-4-2-3-5-13(18)10-19/h6-7,9,11,13,19H,2-5,8,10,17H2,1H3/t11-,13?/m1/s1
InChIKeyXTBKWASVJDGBEI-JTDNENJMSA-N
MW282.81 g/mol
LogP3.10
Rot. Bonds3

About [1-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]azepan-2-yl]methanol

[1-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]azepan-2-yl]methanol (PubChem CID 104891529) has the molecular formula C15H23ClN2O and a molecular weight of 282.81 g/mol. Its IUPAC name is [1-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]azepan-2-yl]methanol
PubChem CID104891529
Molecular FormulaC15H23ClN2O
Molecular Weight282.81 g/mol
Exact Mass282.15
IUPAC Name[1-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]azepan-2-yl]methanol
SMILESC[C@@H](N)c1ccc(N2CCCCCC2CO)c(Cl)c1
InChIInChI=1S/C15H23ClN2O/c1-11(17)12-6-7-15(14(16)9-12)18-8-4-2-3-5-13(18)10-19/h6-7,9,11,13,19H,2-5,8,10,17H2,1H3/t11-,13?/m1/s1
InChIKeyXTBKWASVJDGBEI-JTDNENJMSA-N
XLogP3.10
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanamine
CID 104690209
(1S)-1-[3-chloro-4-(2-methylpiperidin-1-yl)phenyl]ethanamine
CID 55190288
[1-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]pyrrolidin-2-yl]methanol
CID 78934575
1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanol
CID 104690625
(1R)-1-[3-chloro-4-(2-ethylpiperidin-1-yl)phenyl]ethanol
CID 55184827
(1R)-1-[3-chloro-4-(2-cyclopentylpyrrolidin-1-yl)phenyl]ethanamine
CID 63368798
1-[3-chloro-4-(2-methylpyrrolidin-1-yl)phenyl]ethanamine
CID 62909542
[1-[4-(1-aminoethyl)-2-chlorophenyl]piperidin-4-yl]methanol
CID 55132072
1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]-N-methylethanamine
CID 104690188
(1R)-1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-chlorophenyl]ethanamine
CID 65321011
(1S)-1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]ethanamine
CID 82751036
(1R)-1-[3-bromo-4-[2-(hydroxymethyl)azepan-1-yl]phenyl]ethanol
CID 104891570

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]azepan-2-yl]methanol?
The IUPAC name of [1-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]azepan-2-yl]methanol (CID 104891529) is [1-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]azepan-2-yl]methanol is C[C@@H](N)c1ccc(N2CCCCCC2CO)c(Cl)c1.
What is the InChIKey of [1-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]azepan-2-yl]methanol?
The InChIKey is XTBKWASVJDGBEI-JTDNENJMSA-N. The full InChI is InChI=1S/C15H23ClN2O/c1-11(17)12-6-7-15(14(16)9-12)18-8-4-2-3-5-13(18)10-19/h6-7,9,11,13,19H,2-5,8,10,17H2,1H3/t11-,13?/m1/s1.
What are the key properties of [1-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]azepan-2-yl]methanol?
[1-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]azepan-2-yl]methanol has a molecular weight of 282.81 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]azepan-2-yl]methanol is sourced from PubChem (CID 104891529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).