3-(3-butoxyanilino)propane-1,2-diol

C13H21NO3 — CID 168597577

IUPAC3-(3-butoxyanilino)propane-1,2-diol
SMILESCCCCOc1cccc(NCC(O)CO)c1
InChIInChI=1S/C13H21NO3/c1-2-3-7-17-13-6-4-5-11(8-13)14-9-12(16)10-15/h4-6,8,12,14-16H,2-3,7,9-10H2,1H3
InChIKeySNZHNBQWFBQBJX-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.63
Rot. Bonds8

About 3-(3-butoxyanilino)propane-1,2-diol

3-(3-butoxyanilino)propane-1,2-diol (PubChem CID 168597577) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-(3-butoxyanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(3-butoxyanilino)propane-1,2-diol
PubChem CID168597577
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-(3-butoxyanilino)propane-1,2-diol
SMILESCCCCOc1cccc(NCC(O)CO)c1
InChIInChI=1S/C13H21NO3/c1-2-3-7-17-13-6-4-5-11(8-13)14-9-12(16)10-15/h4-6,8,12,14-16H,2-3,7,9-10H2,1H3
InChIKeySNZHNBQWFBQBJX-UHFFFAOYSA-N
XLogP1.63
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-nonoxyanilino)propane-1,2-diol
CID 168593717
3-butoxy-N-[2-(4-methoxyphenoxy)propyl]aniline
CID 46736300
1-chloro-3-(3-ethoxyanilino)propan-2-ol
CID 168636629
3-butoxy-N-octylaniline
CID 54800685
3-(2-butoxyanilino)propane-1,2-diol
CID 168594733
N-(2-ethylbutyl)-3-propoxyaniline
CID 43693684
3-(3-methylanilino)propane-1,2-diol
CID 3016394
N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54808334
3-butoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54800692
3-(3-cyclopentyloxyanilino)propane-1,2-diol
CID 168595070
N-(3-butoxyphenyl)-2-[3-(3-methylbutoxy)anilino]acetamide
CID 54824740
3-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline
CID 54800670

Frequently Asked Questions

What is the IUPAC name of 3-(3-butoxyanilino)propane-1,2-diol?
The IUPAC name of 3-(3-butoxyanilino)propane-1,2-diol (CID 168597577) is 3-(3-butoxyanilino)propane-1,2-diol.
What is the SMILES notation for 3-(3-butoxyanilino)propane-1,2-diol?
The canonical SMILES for 3-(3-butoxyanilino)propane-1,2-diol is CCCCOc1cccc(NCC(O)CO)c1.
What is the InChIKey of 3-(3-butoxyanilino)propane-1,2-diol?
The InChIKey is SNZHNBQWFBQBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-2-3-7-17-13-6-4-5-11(8-13)14-9-12(16)10-15/h4-6,8,12,14-16H,2-3,7,9-10H2,1H3.
What are the key properties of 3-(3-butoxyanilino)propane-1,2-diol?
3-(3-butoxyanilino)propane-1,2-diol has a molecular weight of 239.31 g/mol, XLogP of 1.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butoxyanilino)propane-1,2-diol is sourced from PubChem (CID 168597577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).