1-(butylamino)-3-(4-chloroanilino)propan-2-ol

C13H21ClN2O — CID 3030953

IUPAC1-(butylamino)-3-(4-chloroanilino)propan-2-ol
SMILESCCCCNCC(O)CNc1ccc(Cl)cc1
InChIInChI=1S/C13H21ClN2O/c1-2-3-8-15-9-13(17)10-16-12-6-4-11(14)5-7-12/h4-7,13,15-17H,2-3,8-10H2,1H3
InChIKeyKPLPWSKQQQHCDG-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.50
Rot. Bonds8

About 1-(butylamino)-3-(4-chloroanilino)propan-2-ol

1-(butylamino)-3-(4-chloroanilino)propan-2-ol (PubChem CID 3030953) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 1-(butylamino)-3-(4-chloroanilino)propan-2-ol.

Molecular Properties

Compound Name1-(butylamino)-3-(4-chloroanilino)propan-2-ol
PubChem CID3030953
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name1-(butylamino)-3-(4-chloroanilino)propan-2-ol
SMILESCCCCNCC(O)CNc1ccc(Cl)cc1
InChIInChI=1S/C13H21ClN2O/c1-2-3-8-15-9-13(17)10-16-12-6-4-11(14)5-7-12/h4-7,13,15-17H,2-3,8-10H2,1H3
InChIKeyKPLPWSKQQQHCDG-UHFFFAOYSA-N
XLogP2.50
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 52.50
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

3-(4-chloroanilino)propane-1,2-diol
CID 76891534
N'-(4-chlorophenyl)-N-heptylethane-1,2-diamine
CID 54806314
1-chloro-3-(4-heptylanilino)propan-2-ol
CID 168640950
1-N-(4-chlorophenyl)propane-1,2-diamine
CID 18972775
1-[(4-chlorophenyl)methoxy]-3-(3-propoxypropylamino)propan-2-ol
CID 82942338
2-[(4-chloroanilino)methyl]butan-1-ol
CID 15086649
(2S)-3-(4-butylanilino)propane-1,2-diol
CID 61149579
4-(2-hydroxynonadecylamino)phenol
CID 162495059
1-[2-(butylamino)ethylamino]butan-2-ol
CID 54163788
1-(2,5-dichlorophenoxy)-3-(hexylamino)propan-2-ol
CID 60635678
1-(4-chlorophenoxy)-3-(4-methoxyanilino)propan-2-ol
CID 23856239
1-anilinoheptan-2-ol
CID 114998464

Frequently Asked Questions

What is the IUPAC name of 1-(butylamino)-3-(4-chloroanilino)propan-2-ol?
The IUPAC name of 1-(butylamino)-3-(4-chloroanilino)propan-2-ol (CID 3030953) is 1-(butylamino)-3-(4-chloroanilino)propan-2-ol.
What is the SMILES notation for 1-(butylamino)-3-(4-chloroanilino)propan-2-ol?
The canonical SMILES for 1-(butylamino)-3-(4-chloroanilino)propan-2-ol is CCCCNCC(O)CNc1ccc(Cl)cc1.
What is the InChIKey of 1-(butylamino)-3-(4-chloroanilino)propan-2-ol?
The InChIKey is KPLPWSKQQQHCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-2-3-8-15-9-13(17)10-16-12-6-4-11(14)5-7-12/h4-7,13,15-17H,2-3,8-10H2,1H3.
What are the key properties of 1-(butylamino)-3-(4-chloroanilino)propan-2-ol?
1-(butylamino)-3-(4-chloroanilino)propan-2-ol has a molecular weight of 256.78 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylamino)-3-(4-chloroanilino)propan-2-ol is sourced from PubChem (CID 3030953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).