2-(cyclopropylamino)-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol

C16H31NO2 — CID 64802320

IUPAC2-(cyclopropylamino)-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol
SMILESCC1CC(OCCC(CO)NC2CC2)CC(C)(C)C1
InChIInChI=1S/C16H31NO2/c1-12-8-15(10-16(2,3)9-12)19-7-6-14(11-18)17-13-4-5-13/h12-15,17-18H,4-11H2,1-3H3
InChIKeyQYABNVNZRYMWAR-UHFFFAOYSA-N
MW269.43 g/mol
LogP2.72
Rot. Bonds7

About 2-(cyclopropylamino)-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol

2-(cyclopropylamino)-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol (PubChem CID 64802320) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol
PubChem CID64802320
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name2-(cyclopropylamino)-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol
SMILESCC1CC(OCCC(CO)NC2CC2)CC(C)(C)C1
InChIInChI=1S/C16H31NO2/c1-12-8-15(10-16(2,3)9-12)19-7-6-14(11-18)17-13-4-5-13/h12-15,17-18H,4-11H2,1-3H3
InChIKeyQYABNVNZRYMWAR-UHFFFAOYSA-N
XLogP2.72
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol?
The IUPAC name of 2-(cyclopropylamino)-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol (CID 64802320) is 2-(cyclopropylamino)-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol.
What is the SMILES notation for 2-(cyclopropylamino)-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol?
The canonical SMILES for 2-(cyclopropylamino)-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol is CC1CC(OCCC(CO)NC2CC2)CC(C)(C)C1.
What is the InChIKey of 2-(cyclopropylamino)-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol?
The InChIKey is QYABNVNZRYMWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-12-8-15(10-16(2,3)9-12)19-7-6-14(11-18)17-13-4-5-13/h12-15,17-18H,4-11H2,1-3H3.
What are the key properties of 2-(cyclopropylamino)-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol?
2-(cyclopropylamino)-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol has a molecular weight of 269.43 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol is sourced from PubChem (CID 64802320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).