1-[butan-2-yl(methyl)amino]butan-1-ol

C9H21NO — CID 88539687

IUPAC1-[butan-2-yl(methyl)amino]butan-1-ol
SMILESCCCC(O)N(C)C(C)CC
InChIInChI=1S/C9H21NO/c1-5-7-9(11)10(4)8(3)6-2/h8-9,11H,5-7H2,1-4H3
InChIKeyUDIOLAXZPLZWSP-UHFFFAOYSA-N
MW159.27 g/mol
LogP1.84
Rot. Bonds5

About 1-[butan-2-yl(methyl)amino]butan-1-ol

1-[butan-2-yl(methyl)amino]butan-1-ol (PubChem CID 88539687) has the molecular formula C9H21NO and a molecular weight of 159.27 g/mol. Its IUPAC name is 1-[butan-2-yl(methyl)amino]butan-1-ol.

Molecular Properties

Compound Name1-[butan-2-yl(methyl)amino]butan-1-ol
PubChem CID88539687
Molecular FormulaC9H21NO
Molecular Weight159.27 g/mol
Exact Mass159.16
IUPAC Name1-[butan-2-yl(methyl)amino]butan-1-ol
SMILESCCCC(O)N(C)C(C)CC
InChIInChI=1S/C9H21NO/c1-5-7-9(11)10(4)8(3)6-2/h8-9,11H,5-7H2,1-4H3
InChIKeyUDIOLAXZPLZWSP-UHFFFAOYSA-N
XLogP1.84
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
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

1-[1-hydroxypentyl(methyl)amino]pentan-1-ol
CID 87112081
1-[methyl(octan-4-yl)amino]butan-1-ol
CID 88539765
N-butan-2-yl-N-methylhexan-2-amine
CID 146247078
1-[1-hydroxyoctyl(methyl)amino]octan-1-ol
CID 57193649
2-N-butan-2-yl-1-N,2-N-dimethylpentane-1,2-diamine
CID 83043329
3-[methyl(propan-2-yl)amino]hexan-2-ol
CID 89003622
(2R)-pentan-2-ol
CID 7014876
(2S)-1-[methyl(pentan-2-yl)amino]propan-2-ol
CID 103934964
N,N-dimethylmethanamine;3-methylhexane
CID 156791587
2-N-butan-2-yl-2-N-methyl-1-N-(2-methylpropyl)pentane-1,2-diamine
CID 83043429
N,4,5-trimethyl-N-pentan-2-ylhept-5-en-3-amine
CID 123342699
N-butan-2-yl-N-methylbutan-2-amine;2-methylpropane-1,2-diol
CID 19889994

Frequently Asked Questions

What is the IUPAC name of 1-[butan-2-yl(methyl)amino]butan-1-ol?
The IUPAC name of 1-[butan-2-yl(methyl)amino]butan-1-ol (CID 88539687) is 1-[butan-2-yl(methyl)amino]butan-1-ol.
What is the SMILES notation for 1-[butan-2-yl(methyl)amino]butan-1-ol?
The canonical SMILES for 1-[butan-2-yl(methyl)amino]butan-1-ol is CCCC(O)N(C)C(C)CC.
What is the InChIKey of 1-[butan-2-yl(methyl)amino]butan-1-ol?
The InChIKey is UDIOLAXZPLZWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO/c1-5-7-9(11)10(4)8(3)6-2/h8-9,11H,5-7H2,1-4H3.
What are the key properties of 1-[butan-2-yl(methyl)amino]butan-1-ol?
1-[butan-2-yl(methyl)amino]butan-1-ol has a molecular weight of 159.27 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butan-2-yl(methyl)amino]butan-1-ol is sourced from PubChem (CID 88539687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).