1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanol

C16H24ClNO — CID 104690625

IUPAC1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanol
SMILESCCC1CCCCCN1c1ccc(C(C)O)cc1Cl
InChIInChI=1S/C16H24ClNO/c1-3-14-7-5-4-6-10-18(14)16-9-8-13(12(2)19)11-15(16)17/h8-9,11-12,14,19H,3-7,10H2,1-2H3
InChIKeyRBASMNIOGFUSSA-UHFFFAOYSA-N
MW281.83 g/mol
LogP4.55
Rot. Bonds3

About 1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanol

1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanol (PubChem CID 104690625) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is 1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanol.

Molecular Properties

Compound Name1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanol
PubChem CID104690625
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Name1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanol
SMILESCCC1CCCCCN1c1ccc(C(C)O)cc1Cl
InChIInChI=1S/C16H24ClNO/c1-3-14-7-5-4-6-10-18(14)16-9-8-13(12(2)19)11-15(16)17/h8-9,11-12,14,19H,3-7,10H2,1-2H3
InChIKeyRBASMNIOGFUSSA-UHFFFAOYSA-N
XLogP4.55
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[3-chloro-4-(2-ethylpiperidin-1-yl)phenyl]ethanol
CID 55184827
(1S)-1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanamine
CID 104690209
1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]-N-methylethanamine
CID 104690188
1-[3-chloro-4-(2-ethylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 63533265
(1R)-1-[3-chloro-4-(3-ethylmorpholin-4-yl)phenyl]ethanol
CID 55183017
[1-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]azepan-2-yl]methanol
CID 104891529
(1S)-1-[3-bromo-4-(2-ethylpyrrolidin-1-yl)phenyl]ethanol
CID 78939883
1-[2-chloro-4-[(1R)-1-hydroxyethyl]phenyl]-N-methylpiperidine-2-carboxamide
CID 63371196
3-chloro-4-(2-ethylazepan-1-yl)benzaldehyde
CID 104690433
(1R)-1-[3-bromo-4-[2-(hydroxymethyl)azepan-1-yl]phenyl]ethanol
CID 104891570
1-[3-bromo-4-(2-propylpiperidin-1-yl)phenyl]ethanol
CID 83056041
(1R)-1-[2-(2-ethylazepan-1-yl)phenyl]ethanol
CID 104690574

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanol?
The IUPAC name of 1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanol (CID 104690625) is 1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanol.
What is the SMILES notation for 1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanol?
The canonical SMILES for 1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanol is CCC1CCCCCN1c1ccc(C(C)O)cc1Cl.
What is the InChIKey of 1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanol?
The InChIKey is RBASMNIOGFUSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO/c1-3-14-7-5-4-6-10-18(14)16-9-8-13(12(2)19)11-15(16)17/h8-9,11-12,14,19H,3-7,10H2,1-2H3.
What are the key properties of 1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanol?
1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanol has a molecular weight of 281.83 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanol is sourced from PubChem (CID 104690625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).