1-chloro-3-(3-propan-2-ylanilino)propan-2-ol

C12H18ClNO — CID 168640793

IUPAC1-chloro-3-(3-propan-2-ylanilino)propan-2-ol
SMILESCC(C)c1cccc(NCC(O)CCl)c1
InChIInChI=1S/C12H18ClNO/c1-9(2)10-4-3-5-11(6-10)14-8-12(15)7-13/h3-6,9,12,14-15H,7-8H2,1-2H3
InChIKeyOVBMXFYUZYKNQW-UHFFFAOYSA-N
MW227.74 g/mol
LogP2.82
Rot. Bonds5

About 1-chloro-3-(3-propan-2-ylanilino)propan-2-ol

1-chloro-3-(3-propan-2-ylanilino)propan-2-ol (PubChem CID 168640793) has the molecular formula C12H18ClNO and a molecular weight of 227.74 g/mol. Its IUPAC name is 1-chloro-3-(3-propan-2-ylanilino)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(3-propan-2-ylanilino)propan-2-ol
PubChem CID168640793
Molecular FormulaC12H18ClNO
Molecular Weight227.74 g/mol
Exact Mass227.11
IUPAC Name1-chloro-3-(3-propan-2-ylanilino)propan-2-ol
SMILESCC(C)c1cccc(NCC(O)CCl)c1
InChIInChI=1S/C12H18ClNO/c1-9(2)10-4-3-5-11(6-10)14-8-12(15)7-13/h3-6,9,12,14-15H,7-8H2,1-2H3
InChIKeyOVBMXFYUZYKNQW-UHFFFAOYSA-N
XLogP2.82
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(dimethylamino)-3-(3-propan-2-ylanilino)propan-2-ol
CID 60900023
N-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]methanesulfonamide
CID 168636645
1-chloro-3-[3-[hydroxy(thiophen-2-yl)methyl]anilino]propan-2-ol
CID 168636920
1-chloro-3-(3-iodoanilino)propan-2-ol
CID 168641034
1-chloro-3-(3-methylsulfanylanilino)propan-2-ol
CID 168600816
1-(4-methylpentoxy)-3-(3-propan-2-ylanilino)propan-2-ol
CID 60901755
1-chloro-3-[3-(hydroxymethyl)anilino]propan-2-ol
CID 168636282
1-anilino-3-chloropropan-2-ol
CID 3640254
2-(3-propan-2-ylanilino)-1-thiophen-2-ylethanol
CID 60899443
2-(3-propan-2-ylanilino)ethanol
CID 28973580
1-chloro-3-(3-ethoxyanilino)propan-2-ol
CID 168636629
1-chloro-3-(3-ethynylanilino)propan-2-ol
CID 168636271

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-propan-2-ylanilino)propan-2-ol?
The IUPAC name of 1-chloro-3-(3-propan-2-ylanilino)propan-2-ol (CID 168640793) is 1-chloro-3-(3-propan-2-ylanilino)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(3-propan-2-ylanilino)propan-2-ol?
The canonical SMILES for 1-chloro-3-(3-propan-2-ylanilino)propan-2-ol is CC(C)c1cccc(NCC(O)CCl)c1.
What is the InChIKey of 1-chloro-3-(3-propan-2-ylanilino)propan-2-ol?
The InChIKey is OVBMXFYUZYKNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-9(2)10-4-3-5-11(6-10)14-8-12(15)7-13/h3-6,9,12,14-15H,7-8H2,1-2H3.
What are the key properties of 1-chloro-3-(3-propan-2-ylanilino)propan-2-ol?
1-chloro-3-(3-propan-2-ylanilino)propan-2-ol has a molecular weight of 227.74 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-propan-2-ylanilino)propan-2-ol is sourced from PubChem (CID 168640793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).