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

C9H21NO — CID 89019411

IUPAC2,2-dimethyl-1-(propan-2-ylamino)butan-1-ol
SMILESCCC(C)(C)C(O)NC(C)C
InChIInChI=1S/C9H21NO/c1-6-9(4,5)8(11)10-7(2)3/h7-8,10-11H,6H2,1-5H3
InChIKeySMVPVDGPYPNAOX-UHFFFAOYSA-N
MW159.27 g/mol
LogP1.74
Rot. Bonds4

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

2,2-dimethyl-1-(propan-2-ylamino)butan-1-ol (PubChem CID 89019411) has the molecular formula C9H21NO and a molecular weight of 159.27 g/mol. Its IUPAC name is 2,2-dimethyl-1-(propan-2-ylamino)butan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-1-(propan-2-ylamino)butan-1-ol
PubChem CID89019411
Molecular FormulaC9H21NO
Molecular Weight159.27 g/mol
Exact Mass159.16
IUPAC Name2,2-dimethyl-1-(propan-2-ylamino)butan-1-ol
SMILESCCC(C)(C)C(O)NC(C)C
InChIInChI=1S/C9H21NO/c1-6-9(4,5)8(11)10-7(2)3/h7-8,10-11H,6H2,1-5H3
InChIKeySMVPVDGPYPNAOX-UHFFFAOYSA-N
XLogP1.74
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(propan-2-ylamino)butan-1-ol?
The IUPAC name of 2,2-dimethyl-1-(propan-2-ylamino)butan-1-ol (CID 89019411) is 2,2-dimethyl-1-(propan-2-ylamino)butan-1-ol.
What is the SMILES notation for 2,2-dimethyl-1-(propan-2-ylamino)butan-1-ol?
The canonical SMILES for 2,2-dimethyl-1-(propan-2-ylamino)butan-1-ol is CCC(C)(C)C(O)NC(C)C.
What is the InChIKey of 2,2-dimethyl-1-(propan-2-ylamino)butan-1-ol?
The InChIKey is SMVPVDGPYPNAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO/c1-6-9(4,5)8(11)10-7(2)3/h7-8,10-11H,6H2,1-5H3.
What are the key properties of 2,2-dimethyl-1-(propan-2-ylamino)butan-1-ol?
2,2-dimethyl-1-(propan-2-ylamino)butan-1-ol has a molecular weight of 159.27 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(propan-2-ylamino)butan-1-ol is sourced from PubChem (CID 89019411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).