2-(azepan-2-yl)-4-(2-methylpropylamino)butan-2-ol

C14H30N2O — CID 66001683

IUPAC2-(azepan-2-yl)-4-(2-methylpropylamino)butan-2-ol
SMILESCC(C)CNCCC(C)(O)C1CCCCCN1
InChIInChI=1S/C14H30N2O/c1-12(2)11-15-10-8-14(3,17)13-7-5-4-6-9-16-13/h12-13,15-17H,4-11H2,1-3H3
InChIKeyWYVAYOMPXNJCQO-UHFFFAOYSA-N
MW242.41 g/mol
LogP1.91
Rot. Bonds6

About 2-(azepan-2-yl)-4-(2-methylpropylamino)butan-2-ol

2-(azepan-2-yl)-4-(2-methylpropylamino)butan-2-ol (PubChem CID 66001683) has the molecular formula C14H30N2O and a molecular weight of 242.41 g/mol. Its IUPAC name is 2-(azepan-2-yl)-4-(2-methylpropylamino)butan-2-ol.

Molecular Properties

Compound Name2-(azepan-2-yl)-4-(2-methylpropylamino)butan-2-ol
PubChem CID66001683
Molecular FormulaC14H30N2O
Molecular Weight242.41 g/mol
Exact Mass242.24
IUPAC Name2-(azepan-2-yl)-4-(2-methylpropylamino)butan-2-ol
SMILESCC(C)CNCCC(C)(O)C1CCCCCN1
InChIInChI=1S/C14H30N2O/c1-12(2)11-15-10-8-14(3,17)13-7-5-4-6-9-16-13/h12-13,15-17H,4-11H2,1-3H3
InChIKeyWYVAYOMPXNJCQO-UHFFFAOYSA-N
XLogP1.91
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-2-yl)-4-(2-methylpropylamino)butan-2-ol?
The IUPAC name of 2-(azepan-2-yl)-4-(2-methylpropylamino)butan-2-ol (CID 66001683) is 2-(azepan-2-yl)-4-(2-methylpropylamino)butan-2-ol.
What is the SMILES notation for 2-(azepan-2-yl)-4-(2-methylpropylamino)butan-2-ol?
The canonical SMILES for 2-(azepan-2-yl)-4-(2-methylpropylamino)butan-2-ol is CC(C)CNCCC(C)(O)C1CCCCCN1.
What is the InChIKey of 2-(azepan-2-yl)-4-(2-methylpropylamino)butan-2-ol?
The InChIKey is WYVAYOMPXNJCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O/c1-12(2)11-15-10-8-14(3,17)13-7-5-4-6-9-16-13/h12-13,15-17H,4-11H2,1-3H3.
What are the key properties of 2-(azepan-2-yl)-4-(2-methylpropylamino)butan-2-ol?
2-(azepan-2-yl)-4-(2-methylpropylamino)butan-2-ol has a molecular weight of 242.41 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-2-yl)-4-(2-methylpropylamino)butan-2-ol is sourced from PubChem (CID 66001683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).