1-(2-chloro-4-fluoro-5-methylanilino)-3-(dimethylamino)propan-2-ol

C12H18ClFN2O — CID 112734648

IUPAC1-(2-chloro-4-fluoro-5-methylanilino)-3-(dimethylamino)propan-2-ol
SMILESCc1cc(NCC(O)CN(C)C)c(Cl)cc1F
InChIInChI=1S/C12H18ClFN2O/c1-8-4-12(10(13)5-11(8)14)15-6-9(17)7-16(2)3/h4-5,9,15,17H,6-7H2,1-3H3
InChIKeySHQOHBITCBXOGJ-UHFFFAOYSA-N
MW260.74 g/mol
LogP2.12
Rot. Bonds5

About 1-(2-chloro-4-fluoro-5-methylanilino)-3-(dimethylamino)propan-2-ol

1-(2-chloro-4-fluoro-5-methylanilino)-3-(dimethylamino)propan-2-ol (PubChem CID 112734648) has the molecular formula C12H18ClFN2O and a molecular weight of 260.74 g/mol. Its IUPAC name is 1-(2-chloro-4-fluoro-5-methylanilino)-3-(dimethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-chloro-4-fluoro-5-methylanilino)-3-(dimethylamino)propan-2-ol
PubChem CID112734648
Molecular FormulaC12H18ClFN2O
Molecular Weight260.74 g/mol
Exact Mass260.11
IUPAC Name1-(2-chloro-4-fluoro-5-methylanilino)-3-(dimethylamino)propan-2-ol
SMILESCc1cc(NCC(O)CN(C)C)c(Cl)cc1F
InChIInChI=1S/C12H18ClFN2O/c1-8-4-12(10(13)5-11(8)14)15-6-9(17)7-16(2)3/h4-5,9,15,17H,6-7H2,1-3H3
InChIKeySHQOHBITCBXOGJ-UHFFFAOYSA-N
XLogP2.12
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dichloro-4-methylanilino)butan-2-ol
CID 104726754
4-chloro-5-[(3-chloro-2-hydroxypropyl)amino]-2-methylphenol
CID 168640862
1-(2-bromo-4-methylanilino)-3-(dimethylamino)propan-2-ol
CID 60897447
3-(2-chloro-4-fluoro-5-methylanilino)propanoic acid
CID 130520765
1-(dimethylamino)-3-(2-methylsulfanylanilino)propan-2-ol
CID 107644664
1-(dimethylamino)-3-(4-fluoroanilino)propan-2-ol
CID 60897390
2-[(2-chloro-5-fluoro-4-methylanilino)methyl]-3-methylbutanenitrile
CID 115254319
1-(4-bromo-3-chloroanilino)-3-(dimethylamino)propan-2-ol
CID 107619934
N'-(2-chloro-5-fluoro-4-methylphenyl)methanediamine
CID 115225495
1-(4-chloro-2-methylanilino)-3-(diethylamino)propan-2-ol
CID 114255834
3-chloro-N-(2-chloro-4-fluoro-5-methylphenyl)propanamide
CID 130520854
2-chloro-4-fluoro-5-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
CID 112734641

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluoro-5-methylanilino)-3-(dimethylamino)propan-2-ol?
The IUPAC name of 1-(2-chloro-4-fluoro-5-methylanilino)-3-(dimethylamino)propan-2-ol (CID 112734648) is 1-(2-chloro-4-fluoro-5-methylanilino)-3-(dimethylamino)propan-2-ol.
What is the SMILES notation for 1-(2-chloro-4-fluoro-5-methylanilino)-3-(dimethylamino)propan-2-ol?
The canonical SMILES for 1-(2-chloro-4-fluoro-5-methylanilino)-3-(dimethylamino)propan-2-ol is Cc1cc(NCC(O)CN(C)C)c(Cl)cc1F.
What is the InChIKey of 1-(2-chloro-4-fluoro-5-methylanilino)-3-(dimethylamino)propan-2-ol?
The InChIKey is SHQOHBITCBXOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2O/c1-8-4-12(10(13)5-11(8)14)15-6-9(17)7-16(2)3/h4-5,9,15,17H,6-7H2,1-3H3.
What are the key properties of 1-(2-chloro-4-fluoro-5-methylanilino)-3-(dimethylamino)propan-2-ol?
1-(2-chloro-4-fluoro-5-methylanilino)-3-(dimethylamino)propan-2-ol has a molecular weight of 260.74 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluoro-5-methylanilino)-3-(dimethylamino)propan-2-ol is sourced from PubChem (CID 112734648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).