1-(propan-2-ylamino)butan-1-ol

C7H17NO — CID 21484402

IUPAC1-(propan-2-ylamino)butan-1-ol
SMILESCCCC(O)NC(C)C
InChIInChI=1S/C7H17NO/c1-4-5-7(9)8-6(2)3/h6-9H,4-5H2,1-3H3
InChIKeyZWMVVVRXXSHZJQ-UHFFFAOYSA-N
MW131.22 g/mol
LogP1.10
Rot. Bonds4

About 1-(propan-2-ylamino)butan-1-ol

1-(propan-2-ylamino)butan-1-ol (PubChem CID 21484402) has the molecular formula C7H17NO and a molecular weight of 131.22 g/mol. Its IUPAC name is 1-(propan-2-ylamino)butan-1-ol.

Molecular Properties

Compound Name1-(propan-2-ylamino)butan-1-ol
PubChem CID21484402
Molecular FormulaC7H17NO
Molecular Weight131.22 g/mol
Exact Mass131.13
IUPAC Name1-(propan-2-ylamino)butan-1-ol
SMILESCCCC(O)NC(C)C
InChIInChI=1S/C7H17NO/c1-4-5-7(9)8-6(2)3/h6-9H,4-5H2,1-3H3
InChIKeyZWMVVVRXXSHZJQ-UHFFFAOYSA-N
XLogP1.10
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.22
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(propan-2-ylamino)butan-1-ol?
The IUPAC name of 1-(propan-2-ylamino)butan-1-ol (CID 21484402) is 1-(propan-2-ylamino)butan-1-ol.
What is the SMILES notation for 1-(propan-2-ylamino)butan-1-ol?
The canonical SMILES for 1-(propan-2-ylamino)butan-1-ol is CCCC(O)NC(C)C.
What is the InChIKey of 1-(propan-2-ylamino)butan-1-ol?
The InChIKey is ZWMVVVRXXSHZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO/c1-4-5-7(9)8-6(2)3/h6-9H,4-5H2,1-3H3.
What are the key properties of 1-(propan-2-ylamino)butan-1-ol?
1-(propan-2-ylamino)butan-1-ol has a molecular weight of 131.22 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-ylamino)butan-1-ol is sourced from PubChem (CID 21484402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).