(3S)-3-[(1-hydroxy-3-methylpentyl)amino]-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol

C16H29NO2 — CID 163711383

IUPAC(3S)-3-[(1-hydroxy-3-methylpentyl)amino]-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol
SMILESCCC(C)CC(O)N[C@H]1CC2CCCCC2=CC1O
InChIInChI=1S/C16H29NO2/c1-3-11(2)8-16(19)17-14-9-12-6-4-5-7-13(12)10-15(14)18/h10-12,14-19H,3-9H2,1-2H3/t11?,12?,14-,15?,16?/m0/s1
InChIKeyKJNBGSSQNLQQMR-FEPKKTEKSA-N
MW267.41 g/mol
LogP2.58
Rot. Bonds5

About (3S)-3-[(1-hydroxy-3-methylpentyl)amino]-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol

(3S)-3-[(1-hydroxy-3-methylpentyl)amino]-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol (PubChem CID 163711383) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is (3S)-3-[(1-hydroxy-3-methylpentyl)amino]-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol.

Molecular Properties

Compound Name(3S)-3-[(1-hydroxy-3-methylpentyl)amino]-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol
PubChem CID163711383
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name(3S)-3-[(1-hydroxy-3-methylpentyl)amino]-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol
SMILESCCC(C)CC(O)N[C@H]1CC2CCCCC2=CC1O
InChIInChI=1S/C16H29NO2/c1-3-11(2)8-16(19)17-14-9-12-6-4-5-7-13(12)10-15(14)18/h10-12,14-19H,3-9H2,1-2H3/t11?,12?,14-,15?,16?/m0/s1
InChIKeyKJNBGSSQNLQQMR-FEPKKTEKSA-N
XLogP2.58
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1-hydroxy-3-methylpentyl)amino]-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol?
The IUPAC name of (3S)-3-[(1-hydroxy-3-methylpentyl)amino]-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol (CID 163711383) is (3S)-3-[(1-hydroxy-3-methylpentyl)amino]-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol.
What is the SMILES notation for (3S)-3-[(1-hydroxy-3-methylpentyl)amino]-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol?
The canonical SMILES for (3S)-3-[(1-hydroxy-3-methylpentyl)amino]-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol is CCC(C)CC(O)N[C@H]1CC2CCCCC2=CC1O.
What is the InChIKey of (3S)-3-[(1-hydroxy-3-methylpentyl)amino]-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol?
The InChIKey is KJNBGSSQNLQQMR-FEPKKTEKSA-N. The full InChI is InChI=1S/C16H29NO2/c1-3-11(2)8-16(19)17-14-9-12-6-4-5-7-13(12)10-15(14)18/h10-12,14-19H,3-9H2,1-2H3/t11?,12?,14-,15?,16?/m0/s1.
What are the key properties of (3S)-3-[(1-hydroxy-3-methylpentyl)amino]-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol?
(3S)-3-[(1-hydroxy-3-methylpentyl)amino]-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol has a molecular weight of 267.41 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1-hydroxy-3-methylpentyl)amino]-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol is sourced from PubChem (CID 163711383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).