1-[(1-hydroxy-2-methylpropyl)amino]-2-methylbutan-1-ol

C9H21NO2 — CID 19910042

IUPAC1-[(1-hydroxy-2-methylpropyl)amino]-2-methylbutan-1-ol
SMILESCCC(C)C(O)NC(O)C(C)C
InChIInChI=1S/C9H21NO2/c1-5-7(4)9(12)10-8(11)6(2)3/h6-12H,5H2,1-4H3
InChIKeyNGKFCPDIEVXXKF-UHFFFAOYSA-N
MW175.27 g/mol
LogP0.91
Rot. Bonds5

About 1-[(1-hydroxy-2-methylpropyl)amino]-2-methylbutan-1-ol

1-[(1-hydroxy-2-methylpropyl)amino]-2-methylbutan-1-ol (PubChem CID 19910042) has the molecular formula C9H21NO2 and a molecular weight of 175.27 g/mol. Its IUPAC name is 1-[(1-hydroxy-2-methylpropyl)amino]-2-methylbutan-1-ol.

Molecular Properties

Compound Name1-[(1-hydroxy-2-methylpropyl)amino]-2-methylbutan-1-ol
PubChem CID19910042
Molecular FormulaC9H21NO2
Molecular Weight175.27 g/mol
Exact Mass175.16
IUPAC Name1-[(1-hydroxy-2-methylpropyl)amino]-2-methylbutan-1-ol
SMILESCCC(C)C(O)NC(O)C(C)C
InChIInChI=1S/C9H21NO2/c1-5-7(4)9(12)10-8(11)6(2)3/h6-12H,5H2,1-4H3
InChIKeyNGKFCPDIEVXXKF-UHFFFAOYSA-N
XLogP0.91
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(1-hydroxy-2-methylpropyl)amino]-2-methylbutan-1-ol?
The IUPAC name of 1-[(1-hydroxy-2-methylpropyl)amino]-2-methylbutan-1-ol (CID 19910042) is 1-[(1-hydroxy-2-methylpropyl)amino]-2-methylbutan-1-ol.
What is the SMILES notation for 1-[(1-hydroxy-2-methylpropyl)amino]-2-methylbutan-1-ol?
The canonical SMILES for 1-[(1-hydroxy-2-methylpropyl)amino]-2-methylbutan-1-ol is CCC(C)C(O)NC(O)C(C)C.
What is the InChIKey of 1-[(1-hydroxy-2-methylpropyl)amino]-2-methylbutan-1-ol?
The InChIKey is NGKFCPDIEVXXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2/c1-5-7(4)9(12)10-8(11)6(2)3/h6-12H,5H2,1-4H3.
What are the key properties of 1-[(1-hydroxy-2-methylpropyl)amino]-2-methylbutan-1-ol?
1-[(1-hydroxy-2-methylpropyl)amino]-2-methylbutan-1-ol has a molecular weight of 175.27 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxy-2-methylpropyl)amino]-2-methylbutan-1-ol is sourced from PubChem (CID 19910042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).