1-(3-amino-4-chlorophenyl)-2-(azepan-1-yl)ethanol

C14H21ClN2O — CID 82487771

IUPAC1-(3-amino-4-chlorophenyl)-2-(azepan-1-yl)ethanol
SMILESNc1cc(C(O)CN2CCCCCC2)ccc1Cl
InChIInChI=1S/C14H21ClN2O/c15-12-6-5-11(9-13(12)16)14(18)10-17-7-3-1-2-4-8-17/h5-6,9,14,18H,1-4,7-8,10,16H2
InChIKeyFSUWUHLHFVSXLZ-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.83
Rot. Bonds3

About 1-(3-amino-4-chlorophenyl)-2-(azepan-1-yl)ethanol

1-(3-amino-4-chlorophenyl)-2-(azepan-1-yl)ethanol (PubChem CID 82487771) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 1-(3-amino-4-chlorophenyl)-2-(azepan-1-yl)ethanol.

Molecular Properties

Compound Name1-(3-amino-4-chlorophenyl)-2-(azepan-1-yl)ethanol
PubChem CID82487771
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name1-(3-amino-4-chlorophenyl)-2-(azepan-1-yl)ethanol
SMILESNc1cc(C(O)CN2CCCCCC2)ccc1Cl
InChIInChI=1S/C14H21ClN2O/c15-12-6-5-11(9-13(12)16)14(18)10-17-7-3-1-2-4-8-17/h5-6,9,14,18H,1-4,7-8,10,16H2
InChIKeyFSUWUHLHFVSXLZ-UHFFFAOYSA-N
XLogP2.83
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-2-piperidin-1-ylethanol
CID 82123734
1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanol
CID 82120406
1-(3,5-difluorophenyl)-2-piperidin-1-ylethanol
CID 56771128
2-pyrrolidin-1-yl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanol
CID 82118360
4-(1-hydroxy-2-pyrrolidin-1-ylethyl)phenol
CID 11492169
1-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethanol
CID 56686974
1-(4-bromophenyl)-2-pyrrolidin-1-ylethanol
CID 66874094
1-(3,4-dichlorophenyl)-2-(3-methylpiperidin-1-yl)ethanol
CID 82216087
3-(azepan-1-yl)-1-(4-chloro-3-methylphenyl)propan-1-ol
CID 82074595
1-(3-amino-4-fluorophenyl)-2-morpholin-4-ylethanol
CID 82477275
2-(azepan-1-yl)-1-(3,5-dimethylphenyl)ethanol
CID 79040152
2-(azepan-1-yl)-1-(4-methoxyphenyl)ethanol
CID 54944635

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-chlorophenyl)-2-(azepan-1-yl)ethanol?
The IUPAC name of 1-(3-amino-4-chlorophenyl)-2-(azepan-1-yl)ethanol (CID 82487771) is 1-(3-amino-4-chlorophenyl)-2-(azepan-1-yl)ethanol.
What is the SMILES notation for 1-(3-amino-4-chlorophenyl)-2-(azepan-1-yl)ethanol?
The canonical SMILES for 1-(3-amino-4-chlorophenyl)-2-(azepan-1-yl)ethanol is Nc1cc(C(O)CN2CCCCCC2)ccc1Cl.
What is the InChIKey of 1-(3-amino-4-chlorophenyl)-2-(azepan-1-yl)ethanol?
The InChIKey is FSUWUHLHFVSXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c15-12-6-5-11(9-13(12)16)14(18)10-17-7-3-1-2-4-8-17/h5-6,9,14,18H,1-4,7-8,10,16H2.
What are the key properties of 1-(3-amino-4-chlorophenyl)-2-(azepan-1-yl)ethanol?
1-(3-amino-4-chlorophenyl)-2-(azepan-1-yl)ethanol has a molecular weight of 268.79 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-chlorophenyl)-2-(azepan-1-yl)ethanol is sourced from PubChem (CID 82487771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).