1-amino-2-butylpropane-1,3-diol

C7H17NO2 — CID 174805144

IUPAC1-amino-2-butylpropane-1,3-diol
SMILESCCCCC(CO)C(N)O
InChIInChI=1S/C7H17NO2/c1-2-3-4-6(5-9)7(8)10/h6-7,9-10H,2-5,8H2,1H3
InChIKeyBIEWDSDFDUNBHI-UHFFFAOYSA-N
MW147.22 g/mol
LogP0.06
Rot. Bonds5

About 1-amino-2-butylpropane-1,3-diol

1-amino-2-butylpropane-1,3-diol (PubChem CID 174805144) has the molecular formula C7H17NO2 and a molecular weight of 147.22 g/mol. Its IUPAC name is 1-amino-2-butylpropane-1,3-diol.

Molecular Properties

Compound Name1-amino-2-butylpropane-1,3-diol
PubChem CID174805144
Molecular FormulaC7H17NO2
Molecular Weight147.22 g/mol
Exact Mass147.13
IUPAC Name1-amino-2-butylpropane-1,3-diol
SMILESCCCCC(CO)C(N)O
InChIInChI=1S/C7H17NO2/c1-2-3-4-6(5-9)7(8)10/h6-7,9-10H,2-5,8H2,1H3
InChIKeyBIEWDSDFDUNBHI-UHFFFAOYSA-N
XLogP0.06
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 50.06
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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Related Compounds

2-butyl-3-propylbutane-1,4-diol
CID 87266771
2-butylhexane-1,3-diol
CID 18522832
2-butyl-3-(hydroxymethyl)hexane-1,6-diol
CID 175072531
2,3,4-tributylpentane-1,5-diol
CID 174428369
2-(hydroxymethyl)-3-nonan-5-ylbutane-1,4-diol
CID 175029890
3-ethyl-2-heptan-3-ylheptan-1-ol
CID 170847817
(2S)-2-propan-2-ylheptan-1-ol
CID 122598639
5-butylnonan-4-ol
CID 173066814
5,7-diethylundecan-6-ol
CID 89253066
2-pent-1-yn-3-ylhexan-1-ol
CID 123964878
4-ethyloctane-1,3-diol
CID 57022453
2-butan-2-ylheptan-1-ol
CID 86041006

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-butylpropane-1,3-diol?
The IUPAC name of 1-amino-2-butylpropane-1,3-diol (CID 174805144) is 1-amino-2-butylpropane-1,3-diol.
What is the SMILES notation for 1-amino-2-butylpropane-1,3-diol?
The canonical SMILES for 1-amino-2-butylpropane-1,3-diol is CCCCC(CO)C(N)O.
What is the InChIKey of 1-amino-2-butylpropane-1,3-diol?
The InChIKey is BIEWDSDFDUNBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO2/c1-2-3-4-6(5-9)7(8)10/h6-7,9-10H,2-5,8H2,1H3.
What are the key properties of 1-amino-2-butylpropane-1,3-diol?
1-amino-2-butylpropane-1,3-diol has a molecular weight of 147.22 g/mol, XLogP of 0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-butylpropane-1,3-diol is sourced from PubChem (CID 174805144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).