(1S)-1-[4-(4-propan-2-ylazepan-1-yl)phenyl]ethanol

C17H27NO — CID 78992796

IUPAC(1S)-1-[4-(4-propan-2-ylazepan-1-yl)phenyl]ethanol
SMILESCC(C)C1CCCN(c2ccc([C@H](C)O)cc2)CC1
InChIInChI=1S/C17H27NO/c1-13(2)15-5-4-11-18(12-10-15)17-8-6-16(7-9-17)14(3)19/h6-9,13-15,19H,4-5,10-12H2,1-3H3/t14-,15?/m0/s1
InChIKeyQFIVXXNPJGATNM-MLCCFXAWSA-N
MW261.41 g/mol
LogP4.00
Rot. Bonds3

About (1S)-1-[4-(4-propan-2-ylazepan-1-yl)phenyl]ethanol

(1S)-1-[4-(4-propan-2-ylazepan-1-yl)phenyl]ethanol (PubChem CID 78992796) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is (1S)-1-[4-(4-propan-2-ylazepan-1-yl)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-(4-propan-2-ylazepan-1-yl)phenyl]ethanol
PubChem CID78992796
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name(1S)-1-[4-(4-propan-2-ylazepan-1-yl)phenyl]ethanol
SMILESCC(C)C1CCCN(c2ccc([C@H](C)O)cc2)CC1
InChIInChI=1S/C17H27NO/c1-13(2)15-5-4-11-18(12-10-15)17-8-6-16(7-9-17)14(3)19/h6-9,13-15,19H,4-5,10-12H2,1-3H3/t14-,15?/m0/s1
InChIKeyQFIVXXNPJGATNM-MLCCFXAWSA-N
XLogP4.00
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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CID 106836524
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CID 103942840
1-[4-[(1S)-1-hydroxyethyl]phenyl]piperidin-4-ol
CID 63370794
(1S)-1-(4-piperidin-1-ylphenyl)ethanol
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CID 63371777
(1R)-1-[4-(4-tert-butylpiperidin-1-yl)phenyl]ethanol
CID 78940931
(1R)-1-[4-(3-methoxypiperidin-1-yl)phenyl]ethanol
CID 102960094
(1R)-1-[4-(1,4-oxazepan-4-yl)phenyl]ethanol
CID 78941068
1-[4-(1,4-thiazepan-4-yl)phenyl]ethanol
CID 61419671
(1R)-1-[4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanol
CID 79014129
(1R)-1-[4-[3-(methoxymethyl)piperidin-1-yl]phenyl]ethanol
CID 106587670

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(4-propan-2-ylazepan-1-yl)phenyl]ethanol?
The IUPAC name of (1S)-1-[4-(4-propan-2-ylazepan-1-yl)phenyl]ethanol (CID 78992796) is (1S)-1-[4-(4-propan-2-ylazepan-1-yl)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-(4-propan-2-ylazepan-1-yl)phenyl]ethanol?
The canonical SMILES for (1S)-1-[4-(4-propan-2-ylazepan-1-yl)phenyl]ethanol is CC(C)C1CCCN(c2ccc([C@H](C)O)cc2)CC1.
What is the InChIKey of (1S)-1-[4-(4-propan-2-ylazepan-1-yl)phenyl]ethanol?
The InChIKey is QFIVXXNPJGATNM-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H27NO/c1-13(2)15-5-4-11-18(12-10-15)17-8-6-16(7-9-17)14(3)19/h6-9,13-15,19H,4-5,10-12H2,1-3H3/t14-,15?/m0/s1.
What are the key properties of (1S)-1-[4-(4-propan-2-ylazepan-1-yl)phenyl]ethanol?
(1S)-1-[4-(4-propan-2-ylazepan-1-yl)phenyl]ethanol has a molecular weight of 261.41 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(4-propan-2-ylazepan-1-yl)phenyl]ethanol is sourced from PubChem (CID 78992796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).