1-chloro-3-[3-(4,5-dimethyl-1H-imidazol-2-yl)anilino]propan-2-ol

C14H18ClN3O — CID 168639667

IUPAC1-chloro-3-[3-(4,5-dimethyl-1H-imidazol-2-yl)anilino]propan-2-ol
SMILESCc1nc(-c2cccc(NCC(O)CCl)c2)[nH]c1C
InChIInChI=1S/C14H18ClN3O/c1-9-10(2)18-14(17-9)11-4-3-5-12(6-11)16-8-13(19)7-15/h3-6,13,16,19H,7-8H2,1-2H3,(H,17,18)
InChIKeyUHSWPSQDOVRHJZ-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.71
Rot. Bonds5

About 1-chloro-3-[3-(4,5-dimethyl-1H-imidazol-2-yl)anilino]propan-2-ol

1-chloro-3-[3-(4,5-dimethyl-1H-imidazol-2-yl)anilino]propan-2-ol (PubChem CID 168639667) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 1-chloro-3-[3-(4,5-dimethyl-1H-imidazol-2-yl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[3-(4,5-dimethyl-1H-imidazol-2-yl)anilino]propan-2-ol
PubChem CID168639667
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name1-chloro-3-[3-(4,5-dimethyl-1H-imidazol-2-yl)anilino]propan-2-ol
SMILESCc1nc(-c2cccc(NCC(O)CCl)c2)[nH]c1C
InChIInChI=1S/C14H18ClN3O/c1-9-10(2)18-14(17-9)11-4-3-5-12(6-11)16-8-13(19)7-15/h3-6,13,16,19H,7-8H2,1-2H3,(H,17,18)
InChIKeyUHSWPSQDOVRHJZ-UHFFFAOYSA-N
XLogP2.71
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[3-(4-chlorophenyl)anilino]propan-2-ol
CID 168637298
1-chloro-3-[3-(1H-imidazol-5-yl)anilino]propan-2-ol
CID 168637573
3-amino-N-[3-(4,5-dimethyl-1H-imidazol-2-yl)phenyl]pyrazine-2-carboxamide
CID 75369727
1-chloro-3-(3-methylsulfanylanilino)propan-2-ol
CID 168600816
2-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid
CID 168639210
1-chloro-3-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)anilino]propan-2-ol
CID 168638572
N-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]methanesulfonamide
CID 168636645
2-(3-bromophenyl)-4,5-dimethyl-1H-imidazole
CID 82481071
1-chloro-3-(3-iodoanilino)propan-2-ol
CID 168641034
1-chloro-3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]propan-2-ol
CID 168639561
1-chloro-3-[3-(hydroxymethyl)anilino]propan-2-ol
CID 168636282
1-chloro-3-[3-(5-chloro-1,3-benzoxazol-2-yl)anilino]propan-2-ol
CID 168639347

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-(4,5-dimethyl-1H-imidazol-2-yl)anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[3-(4,5-dimethyl-1H-imidazol-2-yl)anilino]propan-2-ol (CID 168639667) is 1-chloro-3-[3-(4,5-dimethyl-1H-imidazol-2-yl)anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[3-(4,5-dimethyl-1H-imidazol-2-yl)anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[3-(4,5-dimethyl-1H-imidazol-2-yl)anilino]propan-2-ol is Cc1nc(-c2cccc(NCC(O)CCl)c2)[nH]c1C.
What is the InChIKey of 1-chloro-3-[3-(4,5-dimethyl-1H-imidazol-2-yl)anilino]propan-2-ol?
The InChIKey is UHSWPSQDOVRHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-9-10(2)18-14(17-9)11-4-3-5-12(6-11)16-8-13(19)7-15/h3-6,13,16,19H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 1-chloro-3-[3-(4,5-dimethyl-1H-imidazol-2-yl)anilino]propan-2-ol?
1-chloro-3-[3-(4,5-dimethyl-1H-imidazol-2-yl)anilino]propan-2-ol has a molecular weight of 279.77 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-(4,5-dimethyl-1H-imidazol-2-yl)anilino]propan-2-ol is sourced from PubChem (CID 168639667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).