4-amino-2,2-dipentylbutane-1,3-diol

C14H31NO2 — CID 88820796

IUPAC4-amino-2,2-dipentylbutane-1,3-diol
SMILESCCCCCC(CO)(CCCCC)C(O)CN
InChIInChI=1S/C14H31NO2/c1-3-5-7-9-14(12-16,13(17)11-15)10-8-6-4-2/h13,16-17H,3-12,15H2,1-2H3
InChIKeyJRKAVLPXOSBOTD-UHFFFAOYSA-N
MW245.41 g/mol
LogP2.45
Rot. Bonds11

About 4-amino-2,2-dipentylbutane-1,3-diol

4-amino-2,2-dipentylbutane-1,3-diol (PubChem CID 88820796) has the molecular formula C14H31NO2 and a molecular weight of 245.41 g/mol. Its IUPAC name is 4-amino-2,2-dipentylbutane-1,3-diol.

Molecular Properties

Compound Name4-amino-2,2-dipentylbutane-1,3-diol
PubChem CID88820796
Molecular FormulaC14H31NO2
Molecular Weight245.41 g/mol
Exact Mass245.24
IUPAC Name4-amino-2,2-dipentylbutane-1,3-diol
SMILESCCCCCC(CO)(CCCCC)C(O)CN
InChIInChI=1S/C14H31NO2/c1-3-5-7-9-14(12-16,13(17)11-15)10-8-6-4-2/h13,16-17H,3-12,15H2,1-2H3
InChIKeyJRKAVLPXOSBOTD-UHFFFAOYSA-N
XLogP2.45
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-heptyl-2-propan-2-ylpropane-1,3-diol
CID 79450915
2-hexyl-2-propan-2-ylpropane-1,3-diol
CID 79450743
2-decyl-2-propan-2-ylpropane-1,3-diol
CID 79450466
2-butyl-2-ethylpentane-1,3-diol
CID 18330697
2-hexadecylbutane-1,2,3,4-tetrol
CID 141012680
1-amino-3-propylhexane-2,3-diol
CID 90113292
2-octadecylhenicosane-1,2,3-triol
CID 19002635
2,3-dipentyloctane-1,2,3-triol
CID 87058897
acetic acid;1-amino-3,3-dimethylpentadecan-2-ol;hydrochloride
CID 175116367
2,2-diethyloctane-1,1-diol
CID 18324063
4,4-dihexyltridecane-1,2,3-triol
CID 87647461
11-decyldodecane-1,1,11,12-tetrol
CID 91079492

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,2-dipentylbutane-1,3-diol?
The IUPAC name of 4-amino-2,2-dipentylbutane-1,3-diol (CID 88820796) is 4-amino-2,2-dipentylbutane-1,3-diol.
What is the SMILES notation for 4-amino-2,2-dipentylbutane-1,3-diol?
The canonical SMILES for 4-amino-2,2-dipentylbutane-1,3-diol is CCCCCC(CO)(CCCCC)C(O)CN.
What is the InChIKey of 4-amino-2,2-dipentylbutane-1,3-diol?
The InChIKey is JRKAVLPXOSBOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO2/c1-3-5-7-9-14(12-16,13(17)11-15)10-8-6-4-2/h13,16-17H,3-12,15H2,1-2H3.
What are the key properties of 4-amino-2,2-dipentylbutane-1,3-diol?
4-amino-2,2-dipentylbutane-1,3-diol has a molecular weight of 245.41 g/mol, XLogP of 2.45, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,2-dipentylbutane-1,3-diol is sourced from PubChem (CID 88820796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).