3-[(2-amino-5-chloroanilino)methyl]pentan-3-ol

C12H19ClN2O — CID 115469059

IUPAC3-[(2-amino-5-chloroanilino)methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1cc(Cl)ccc1N
InChIInChI=1S/C12H19ClN2O/c1-3-12(16,4-2)8-15-11-7-9(13)5-6-10(11)14/h5-7,15-16H,3-4,8,14H2,1-2H3
InChIKeyBXZRKHWFNCMELW-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.89
Rot. Bonds5

About 3-[(2-amino-5-chloroanilino)methyl]pentan-3-ol

3-[(2-amino-5-chloroanilino)methyl]pentan-3-ol (PubChem CID 115469059) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 3-[(2-amino-5-chloroanilino)methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(2-amino-5-chloroanilino)methyl]pentan-3-ol
PubChem CID115469059
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name3-[(2-amino-5-chloroanilino)methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1cc(Cl)ccc1N
InChIInChI=1S/C12H19ClN2O/c1-3-12(16,4-2)8-15-11-7-9(13)5-6-10(11)14/h5-7,15-16H,3-4,8,14H2,1-2H3
InChIKeyBXZRKHWFNCMELW-UHFFFAOYSA-N
XLogP2.89
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-bromo-4-chloroanilino)methyl]pentan-3-ol
CID 114493426
3-[[(7-chloroquinolin-4-yl)amino]methyl]pentan-3-ol
CID 62060056
3-(2-amino-5-chloroanilino)propan-1-ol
CID 20506299
3-[(4-bromo-2-chloroanilino)methyl]pentan-3-ol
CID 114492781
3-[(2,4,6-trichloroanilino)methyl]pentan-3-ol
CID 114492766
4-chloro-2-N-(2,3-dimethylbutyl)benzene-1,2-diamine
CID 115469039
3-amino-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide
CID 65102697
N-(2-amino-5-chlorophenyl)-3,3-dimethylbutanamide
CID 16794866
4-chloro-2-N-(2,2-difluoroethyl)benzene-1,2-diamine
CID 115469180
N-(2-amino-5-chlorophenyl)ethanesulfonamide
CID 16775889
4-chloro-2-N-[3-(diethylamino)propyl]benzene-1,2-diamine
CID 113315575
1-(2-amino-5-chloroanilino)-4-methylpentan-2-ol
CID 107151018

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-5-chloroanilino)methyl]pentan-3-ol?
The IUPAC name of 3-[(2-amino-5-chloroanilino)methyl]pentan-3-ol (CID 115469059) is 3-[(2-amino-5-chloroanilino)methyl]pentan-3-ol.
What is the SMILES notation for 3-[(2-amino-5-chloroanilino)methyl]pentan-3-ol?
The canonical SMILES for 3-[(2-amino-5-chloroanilino)methyl]pentan-3-ol is CCC(O)(CC)CNc1cc(Cl)ccc1N.
What is the InChIKey of 3-[(2-amino-5-chloroanilino)methyl]pentan-3-ol?
The InChIKey is BXZRKHWFNCMELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-3-12(16,4-2)8-15-11-7-9(13)5-6-10(11)14/h5-7,15-16H,3-4,8,14H2,1-2H3.
What are the key properties of 3-[(2-amino-5-chloroanilino)methyl]pentan-3-ol?
3-[(2-amino-5-chloroanilino)methyl]pentan-3-ol has a molecular weight of 242.75 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-chloroanilino)methyl]pentan-3-ol is sourced from PubChem (CID 115469059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).