[1-[5-chloro-2-(ethylaminomethyl)phenyl]azepan-2-yl]methanol

C16H25ClN2O — CID 114853911

IUPAC[1-[5-chloro-2-(ethylaminomethyl)phenyl]azepan-2-yl]methanol
SMILESCCNCc1ccc(Cl)cc1N1CCCCCC1CO
InChIInChI=1S/C16H25ClN2O/c1-2-18-11-13-7-8-14(17)10-16(13)19-9-5-3-4-6-15(19)12-20/h7-8,10,15,18,20H,2-6,9,11-12H2,1H3
InChIKeyMIKAXVAJCZGXHT-UHFFFAOYSA-N
MW296.84 g/mol
LogP3.19
Rot. Bonds5

About [1-[5-chloro-2-(ethylaminomethyl)phenyl]azepan-2-yl]methanol

[1-[5-chloro-2-(ethylaminomethyl)phenyl]azepan-2-yl]methanol (PubChem CID 114853911) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is [1-[5-chloro-2-(ethylaminomethyl)phenyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[5-chloro-2-(ethylaminomethyl)phenyl]azepan-2-yl]methanol
PubChem CID114853911
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name[1-[5-chloro-2-(ethylaminomethyl)phenyl]azepan-2-yl]methanol
SMILESCCNCc1ccc(Cl)cc1N1CCCCCC1CO
InChIInChI=1S/C16H25ClN2O/c1-2-18-11-13-7-8-14(17)10-16(13)19-9-5-3-4-6-15(19)12-20/h7-8,10,15,18,20H,2-6,9,11-12H2,1H3
InChIKeyMIKAXVAJCZGXHT-UHFFFAOYSA-N
XLogP3.19
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[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
[1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 114848744
1-[5-chloro-2-(ethylaminomethyl)phenyl]piperidine-2-carboxamide
CID 114849617
N-[[4-chloro-2-(2-ethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 114847936
[1-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol
CID 114853905
[1-[5-bromo-2-(methylaminomethyl)phenyl]azepan-2-yl]methanol
CID 116635480
N-[[4-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
CID 114850723
N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]ethanamine
CID 114850329
N-[[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 114847259
[1-[2-chloro-6-(ethylaminomethyl)phenyl]pyrrolidin-2-yl]methanol
CID 114068349
N-[[4-chloro-2-(2,4-dimethylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 114850627

Frequently Asked Questions

What is the IUPAC name of [1-[5-chloro-2-(ethylaminomethyl)phenyl]azepan-2-yl]methanol?
The IUPAC name of [1-[5-chloro-2-(ethylaminomethyl)phenyl]azepan-2-yl]methanol (CID 114853911) is [1-[5-chloro-2-(ethylaminomethyl)phenyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[5-chloro-2-(ethylaminomethyl)phenyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[5-chloro-2-(ethylaminomethyl)phenyl]azepan-2-yl]methanol is CCNCc1ccc(Cl)cc1N1CCCCCC1CO.
What is the InChIKey of [1-[5-chloro-2-(ethylaminomethyl)phenyl]azepan-2-yl]methanol?
The InChIKey is MIKAXVAJCZGXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-2-18-11-13-7-8-14(17)10-16(13)19-9-5-3-4-6-15(19)12-20/h7-8,10,15,18,20H,2-6,9,11-12H2,1H3.
What are the key properties of [1-[5-chloro-2-(ethylaminomethyl)phenyl]azepan-2-yl]methanol?
[1-[5-chloro-2-(ethylaminomethyl)phenyl]azepan-2-yl]methanol has a molecular weight of 296.84 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-chloro-2-(ethylaminomethyl)phenyl]azepan-2-yl]methanol is sourced from PubChem (CID 114853911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).