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

C13H21NO3 — CID 168594733

IUPAC3-(2-butoxyanilino)propane-1,2-diol
SMILESCCCCOc1ccccc1NCC(O)CO
InChIInChI=1S/C13H21NO3/c1-2-3-8-17-13-7-5-4-6-12(13)14-9-11(16)10-15/h4-7,11,14-16H,2-3,8-10H2,1H3
InChIKeySMMMKZNBVRNDBR-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.63
Rot. Bonds8

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

3-(2-butoxyanilino)propane-1,2-diol (PubChem CID 168594733) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-(2-butoxyanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(2-butoxyanilino)propane-1,2-diol
PubChem CID168594733
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-(2-butoxyanilino)propane-1,2-diol
SMILESCCCCOc1ccccc1NCC(O)CO
InChIInChI=1S/C13H21NO3/c1-2-3-8-17-13-7-5-4-6-12(13)14-9-11(16)10-15/h4-7,11,14-16H,2-3,8-10H2,1H3
InChIKeySMMMKZNBVRNDBR-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': 'anil_OC_alk_E(1)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-thiophen-2-ylethoxy)anilino]propane-1,2-diol
CID 168595930
4-(2-butoxyanilino)butan-1-ol
CID 54803446
3-(3-butoxyanilino)propane-1,2-diol
CID 168597577
1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol
CID 155231393
2-(2-butoxyanilino)-N-ethylacetamide
CID 54828166
(2S)-2-(2-butoxyanilino)propanoic acid
CID 67688894
1,3-bis(2-butoxyphenyl)urea
CID 17170447
N-(2-methylpropyl)-2-propoxyaniline
CID 43682255
N'-(2-butoxyphenyl)-N-ethylethane-1,2-diamine
CID 54808133
N-(2-butoxyphenyl)propanamide
CID 15943029
N-(2-methylbutyl)-2-propoxyaniline
CID 43682211
3-(4-nonoxyanilino)propane-1,2-diol
CID 168593717

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyanilino)propane-1,2-diol?
The IUPAC name of 3-(2-butoxyanilino)propane-1,2-diol (CID 168594733) is 3-(2-butoxyanilino)propane-1,2-diol.
What is the SMILES notation for 3-(2-butoxyanilino)propane-1,2-diol?
The canonical SMILES for 3-(2-butoxyanilino)propane-1,2-diol is CCCCOc1ccccc1NCC(O)CO.
What is the InChIKey of 3-(2-butoxyanilino)propane-1,2-diol?
The InChIKey is SMMMKZNBVRNDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-2-3-8-17-13-7-5-4-6-12(13)14-9-11(16)10-15/h4-7,11,14-16H,2-3,8-10H2,1H3.
What are the key properties of 3-(2-butoxyanilino)propane-1,2-diol?
3-(2-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-(2-butoxyanilino)propane-1,2-diol is sourced from PubChem (CID 168594733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).