(2S)-5-(azepan-1-yl)-2-(benzylamino)pent-3-yn-1-ol

C18H26N2O — CID 1392681

IUPAC(2S)-5-(azepan-1-yl)-2-(benzylamino)pent-3-yn-1-ol
SMILESOC[C@H](C#CCN1CCCCCC1)NCc1ccccc1
InChIInChI=1S/C18H26N2O/c21-16-18(19-15-17-9-4-3-5-10-17)11-8-14-20-12-6-1-2-7-13-20/h3-5,9-10,18-19,21H,1-2,6-7,12-16H2/t18-/m0/s1
InChIKeyYEQHWIRELCFWLP-SFHVURJKSA-N
MW286.42 g/mol
LogP2.02
Rot. Bonds5

About (2S)-5-(azepan-1-yl)-2-(benzylamino)pent-3-yn-1-ol

(2S)-5-(azepan-1-yl)-2-(benzylamino)pent-3-yn-1-ol (PubChem CID 1392681) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (2S)-5-(azepan-1-yl)-2-(benzylamino)pent-3-yn-1-ol.

Molecular Properties

Compound Name(2S)-5-(azepan-1-yl)-2-(benzylamino)pent-3-yn-1-ol
PubChem CID1392681
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(2S)-5-(azepan-1-yl)-2-(benzylamino)pent-3-yn-1-ol
SMILESOC[C@H](C#CCN1CCCCCC1)NCc1ccccc1
InChIInChI=1S/C18H26N2O/c21-16-18(19-15-17-9-4-3-5-10-17)11-8-14-20-12-6-1-2-7-13-20/h3-5,9-10,18-19,21H,1-2,6-7,12-16H2/t18-/m0/s1
InChIKeyYEQHWIRELCFWLP-SFHVURJKSA-N
XLogP2.02
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(benzylamino)-5-pyrrolidin-1-ylpent-3-yn-1-ol
CID 6612508
1-phenyl-4-piperidin-1-ylbut-2-yn-1-ol
CID 2840251
(1S)-N-benzyl-1-phenyl-2-piperidin-1-ylethanamine
CID 11254892
(2S,3R)-3-(benzylamino)-4,4,4-trifluoro-1-piperidin-1-ylbutan-2-ol
CID 44541164
N-benzyl-1-phenylmethanamine;1-benzylpiperidine
CID 123620397
1-benzylazepane
CID 10954328
(3S)-2-methyl-3-phenyl-6-piperidin-1-ylhex-4-yn-3-ol
CID 831838
2-methyl-3-phenyl-6-piperidin-1-ylhex-4-yn-3-ol
CID 3147113
N-benzyl-N-methyl-4-pyrrolidin-1-ylbut-2-yn-1-amine
CID 54276593
1-(azepan-1-yl)-3-benzylthiourea
CID 1280764
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]propan-2-amine
CID 62438547
5-pyrrolidin-1-ylpent-3-yn-2-ol
CID 3480981

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(azepan-1-yl)-2-(benzylamino)pent-3-yn-1-ol?
The IUPAC name of (2S)-5-(azepan-1-yl)-2-(benzylamino)pent-3-yn-1-ol (CID 1392681) is (2S)-5-(azepan-1-yl)-2-(benzylamino)pent-3-yn-1-ol.
What is the SMILES notation for (2S)-5-(azepan-1-yl)-2-(benzylamino)pent-3-yn-1-ol?
The canonical SMILES for (2S)-5-(azepan-1-yl)-2-(benzylamino)pent-3-yn-1-ol is OC[C@H](C#CCN1CCCCCC1)NCc1ccccc1.
What is the InChIKey of (2S)-5-(azepan-1-yl)-2-(benzylamino)pent-3-yn-1-ol?
The InChIKey is YEQHWIRELCFWLP-SFHVURJKSA-N. The full InChI is InChI=1S/C18H26N2O/c21-16-18(19-15-17-9-4-3-5-10-17)11-8-14-20-12-6-1-2-7-13-20/h3-5,9-10,18-19,21H,1-2,6-7,12-16H2/t18-/m0/s1.
What are the key properties of (2S)-5-(azepan-1-yl)-2-(benzylamino)pent-3-yn-1-ol?
(2S)-5-(azepan-1-yl)-2-(benzylamino)pent-3-yn-1-ol has a molecular weight of 286.42 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(azepan-1-yl)-2-(benzylamino)pent-3-yn-1-ol is sourced from PubChem (CID 1392681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).