3-(3-amino-N-propylanilino)propane-1,2-diol

C12H20N2O2 — CID 82850677

IUPAC3-(3-amino-N-propylanilino)propane-1,2-diol
SMILESCCCN(CC(O)CO)c1cccc(N)c1
InChIInChI=1S/C12H20N2O2/c1-2-6-14(8-12(16)9-15)11-5-3-4-10(13)7-11/h3-5,7,12,15-16H,2,6,8-9,13H2,1H3
InChIKeyMFYMTGGYWAZWNA-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.84
Rot. Bonds6

About 3-(3-amino-N-propylanilino)propane-1,2-diol

3-(3-amino-N-propylanilino)propane-1,2-diol (PubChem CID 82850677) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-(3-amino-N-propylanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(3-amino-N-propylanilino)propane-1,2-diol
PubChem CID82850677
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3-(3-amino-N-propylanilino)propane-1,2-diol
SMILESCCCN(CC(O)CO)c1cccc(N)c1
InChIInChI=1S/C12H20N2O2/c1-2-6-14(8-12(16)9-15)11-5-3-4-10(13)7-11/h3-5,7,12,15-16H,2,6,8-9,13H2,1H3
InChIKeyMFYMTGGYWAZWNA-UHFFFAOYSA-N
XLogP0.84
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-ethyl-3-N-propylbenzene-1,3-diamine
CID 43268426
3-[(3-aminophenyl)methyl-propylamino]propane-1,2-diol
CID 82850437
3-(3-amino-N-ethylanilino)propan-1-ol
CID 63229758
3-(3-amino-N-propylanilino)-2,2-dimethylpropanoic acid
CID 79624524
3-N-(3-methylsulfonylpropyl)-3-N-propylbenzene-1,3-diamine
CID 55175556
3-[N-(2,3-dihydroxypropyl)-3-hydroxyanilino]propane-1,2-diol
CID 15361053
3-N-ethyl-3-N-(3-methylbutyl)benzene-1,3-diamine
CID 63230057
3-N-propyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine
CID 63230380
3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 55175554
3-N-[(3-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 63230562
1-(N-butylanilino)butan-2-ol
CID 63102235
3-N-ethyl-3-N-(2-methylbutyl)benzene-1,3-diamine
CID 63229637

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-N-propylanilino)propane-1,2-diol?
The IUPAC name of 3-(3-amino-N-propylanilino)propane-1,2-diol (CID 82850677) is 3-(3-amino-N-propylanilino)propane-1,2-diol.
What is the SMILES notation for 3-(3-amino-N-propylanilino)propane-1,2-diol?
The canonical SMILES for 3-(3-amino-N-propylanilino)propane-1,2-diol is CCCN(CC(O)CO)c1cccc(N)c1.
What is the InChIKey of 3-(3-amino-N-propylanilino)propane-1,2-diol?
The InChIKey is MFYMTGGYWAZWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-2-6-14(8-12(16)9-15)11-5-3-4-10(13)7-11/h3-5,7,12,15-16H,2,6,8-9,13H2,1H3.
What are the key properties of 3-(3-amino-N-propylanilino)propane-1,2-diol?
3-(3-amino-N-propylanilino)propane-1,2-diol has a molecular weight of 224.30 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-N-propylanilino)propane-1,2-diol is sourced from PubChem (CID 82850677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).