3,3-dimethyl-1-(propan-2-ylamino)butan-1-ol

C9H21NO — CID 123684851

IUPAC3,3-dimethyl-1-(propan-2-ylamino)butan-1-ol
SMILESCC(C)NC(O)CC(C)(C)C
InChIInChI=1S/C9H21NO/c1-7(2)10-8(11)6-9(3,4)5/h7-8,10-11H,6H2,1-5H3
InChIKeyBUQYJVHAWKDWAN-UHFFFAOYSA-N
MW159.27 g/mol
LogP1.74
Rot. Bonds3

About 3,3-dimethyl-1-(propan-2-ylamino)butan-1-ol

3,3-dimethyl-1-(propan-2-ylamino)butan-1-ol (PubChem CID 123684851) has the molecular formula C9H21NO and a molecular weight of 159.27 g/mol. Its IUPAC name is 3,3-dimethyl-1-(propan-2-ylamino)butan-1-ol.

Molecular Properties

Compound Name3,3-dimethyl-1-(propan-2-ylamino)butan-1-ol
PubChem CID123684851
Molecular FormulaC9H21NO
Molecular Weight159.27 g/mol
Exact Mass159.16
IUPAC Name3,3-dimethyl-1-(propan-2-ylamino)butan-1-ol
SMILESCC(C)NC(O)CC(C)(C)C
InChIInChI=1S/C9H21NO/c1-7(2)10-8(11)6-9(3,4)5/h7-8,10-11H,6H2,1-5H3
InChIKeyBUQYJVHAWKDWAN-UHFFFAOYSA-N
XLogP1.74
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.27
LogP ≤ 51.74
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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Related Compounds

2,2-Dimethyl-4-(methylamino)butan-1-ol
CID 20662413
(2S)-3,3-dimethyl-2-(methylamino)butan-1-ol
CID 55298685
3,3-Dimethyl-2-(methylamino)butan-1-ol
CID 23384871
Isopropylaminobutanol
CID 21484402
(2S)-2-(2,2-dimethylpropylamino)-3-methylbutan-1-ol
CID 11788561
3-Amino-2-[(isobutylamino)methyl]butan-1-ol
CID 168301758
4-(1,1-Difluoropropan-2-ylamino)-3,3-dimethylbutan-1-ol
CID 106143357
4-(2-Fluoroethylamino)-3,3-dimethylbutan-1-ol
CID 106146527
4-(3-Fluoropropylamino)-3,3-dimethylbutan-1-ol
CID 106146545
3,3-Dimethyl-4-(4,4,4-trifluorobutan-2-ylamino)butan-1-ol
CID 112330017
2-Methyl-2-[(4,4,4-trifluorobutan-2-ylamino)methyl]butan-1-ol
CID 115895190
2-(Butylamino)-3-methylbutan-1-ol
CID 4712338

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(propan-2-ylamino)butan-1-ol?
The IUPAC name of 3,3-dimethyl-1-(propan-2-ylamino)butan-1-ol (CID 123684851) is 3,3-dimethyl-1-(propan-2-ylamino)butan-1-ol.
What is the SMILES notation for 3,3-dimethyl-1-(propan-2-ylamino)butan-1-ol?
The canonical SMILES for 3,3-dimethyl-1-(propan-2-ylamino)butan-1-ol is CC(C)NC(O)CC(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-(propan-2-ylamino)butan-1-ol?
The InChIKey is BUQYJVHAWKDWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO/c1-7(2)10-8(11)6-9(3,4)5/h7-8,10-11H,6H2,1-5H3.
What are the key properties of 3,3-dimethyl-1-(propan-2-ylamino)butan-1-ol?
3,3-dimethyl-1-(propan-2-ylamino)butan-1-ol has a molecular weight of 159.27 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(propan-2-ylamino)butan-1-ol is sourced from PubChem (CID 123684851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).