(2S)-3-(4-butylanilino)propane-1,2-diol

C13H21NO2 — CID 61149579

IUPAC(2S)-3-(4-butylanilino)propane-1,2-diol
SMILESCCCCc1ccc(NC[C@H](O)CO)cc1
InChIInChI=1S/C13H21NO2/c1-2-3-4-11-5-7-12(8-6-11)14-9-13(16)10-15/h5-8,13-16H,2-4,9-10H2,1H3/t13-/m0/s1
InChIKeyHLHRJSABPHLVQC-ZDUSSCGKSA-N
MW223.32 g/mol
LogP1.79
Rot. Bonds7

About (2S)-3-(4-butylanilino)propane-1,2-diol

(2S)-3-(4-butylanilino)propane-1,2-diol (PubChem CID 61149579) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (2S)-3-(4-butylanilino)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-(4-butylanilino)propane-1,2-diol
PubChem CID61149579
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(2S)-3-(4-butylanilino)propane-1,2-diol
SMILESCCCCc1ccc(NC[C@H](O)CO)cc1
InChIInChI=1S/C13H21NO2/c1-2-3-4-11-5-7-12(8-6-11)14-9-13(16)10-15/h5-8,13-16H,2-4,9-10H2,1H3/t13-/m0/s1
InChIKeyHLHRJSABPHLVQC-ZDUSSCGKSA-N
XLogP1.79
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-chloro-3-(4-heptylanilino)propan-2-ol
CID 168640950
3-(4-nonoxyanilino)propane-1,2-diol
CID 168593717
4-butyl-N-(2-methylpentyl)aniline
CID 43108404
1-(4-propylanilino)propan-2-ol
CID 60884974
2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid
CID 82095820
5-(4-butylanilino)pentan-1-ol
CID 62228069
3-(4-chloroanilino)propane-1,2-diol
CID 76891534
3-amino-4-(4-octylanilino)butan-1-ol
CID 45256386
4-butyl-N-(2-methylprop-2-enyl)aniline
CID 62331325
2-[4-(2-methylbutylamino)phenyl]ethanol
CID 61238762
[4-(2,3-dihydroxypropylamino)phenyl]boronic acid
CID 168597172
methyl 2-acetamido-3-(4-butylanilino)propanoate
CID 103237589

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-butylanilino)propane-1,2-diol?
The IUPAC name of (2S)-3-(4-butylanilino)propane-1,2-diol (CID 61149579) is (2S)-3-(4-butylanilino)propane-1,2-diol.
What is the SMILES notation for (2S)-3-(4-butylanilino)propane-1,2-diol?
The canonical SMILES for (2S)-3-(4-butylanilino)propane-1,2-diol is CCCCc1ccc(NC[C@H](O)CO)cc1.
What is the InChIKey of (2S)-3-(4-butylanilino)propane-1,2-diol?
The InChIKey is HLHRJSABPHLVQC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-3-4-11-5-7-12(8-6-11)14-9-13(16)10-15/h5-8,13-16H,2-4,9-10H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-3-(4-butylanilino)propane-1,2-diol?
(2S)-3-(4-butylanilino)propane-1,2-diol has a molecular weight of 223.32 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-butylanilino)propane-1,2-diol is sourced from PubChem (CID 61149579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).