1-(2-bromo-4-propan-2-ylanilino)-3-chloropropan-2-ol

C12H17BrClNO — CID 168636569

IUPAC1-(2-bromo-4-propan-2-ylanilino)-3-chloropropan-2-ol
SMILESCC(C)c1ccc(NCC(O)CCl)c(Br)c1
InChIInChI=1S/C12H17BrClNO/c1-8(2)9-3-4-12(11(13)5-9)15-7-10(16)6-14/h3-5,8,10,15-16H,6-7H2,1-2H3
InChIKeyFRBWYRTVTJXNCT-UHFFFAOYSA-N
MW306.63 g/mol
LogP3.58
Rot. Bonds5

About 1-(2-bromo-4-propan-2-ylanilino)-3-chloropropan-2-ol

1-(2-bromo-4-propan-2-ylanilino)-3-chloropropan-2-ol (PubChem CID 168636569) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is 1-(2-bromo-4-propan-2-ylanilino)-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-(2-bromo-4-propan-2-ylanilino)-3-chloropropan-2-ol
PubChem CID168636569
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC Name1-(2-bromo-4-propan-2-ylanilino)-3-chloropropan-2-ol
SMILESCC(C)c1ccc(NCC(O)CCl)c(Br)c1
InChIInChI=1S/C12H17BrClNO/c1-8(2)9-3-4-12(11(13)5-9)15-7-10(16)6-14/h3-5,8,10,15-16H,6-7H2,1-2H3
InChIKeyFRBWYRTVTJXNCT-UHFFFAOYSA-N
XLogP3.58
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 53.58
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-(2-bromo-4-chloroanilino)-3-chloropropan-2-ol
CID 168640629
3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168636294
1-chloro-3-(3-propan-2-ylanilino)propan-2-ol
CID 168640793
1-(4-bromo-2-chloro-3-methylanilino)-3-chloropropan-2-ol
CID 168638658
1-(2-amino-4-bromoanilino)-3-chloropropan-2-ol
CID 170856792
1-(4-bromo-3-chloro-2-fluoroanilino)-3-chloropropan-2-ol
CID 168636288
4-[(3-chloro-2-hydroxypropyl)amino]-3-fluorophenol
CID 168636307
1-(2-bromo-4-methylanilino)butan-2-ol
CID 60886416
1-amino-3-(2-methyl-5-propan-2-ylanilino)propan-2-ol
CID 115121142
1-(2-bromo-4-methylanilino)-3-(dimethylamino)propan-2-ol
CID 60897447
1-(2,4-dibromoanilino)-3-(2-methylpropoxy)propan-2-ol
CID 54953370
[(2R)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]azanium
CID 7452472

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-propan-2-ylanilino)-3-chloropropan-2-ol?
The IUPAC name of 1-(2-bromo-4-propan-2-ylanilino)-3-chloropropan-2-ol (CID 168636569) is 1-(2-bromo-4-propan-2-ylanilino)-3-chloropropan-2-ol.
What is the SMILES notation for 1-(2-bromo-4-propan-2-ylanilino)-3-chloropropan-2-ol?
The canonical SMILES for 1-(2-bromo-4-propan-2-ylanilino)-3-chloropropan-2-ol is CC(C)c1ccc(NCC(O)CCl)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-propan-2-ylanilino)-3-chloropropan-2-ol?
The InChIKey is FRBWYRTVTJXNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO/c1-8(2)9-3-4-12(11(13)5-9)15-7-10(16)6-14/h3-5,8,10,15-16H,6-7H2,1-2H3.
What are the key properties of 1-(2-bromo-4-propan-2-ylanilino)-3-chloropropan-2-ol?
1-(2-bromo-4-propan-2-ylanilino)-3-chloropropan-2-ol has a molecular weight of 306.63 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-propan-2-ylanilino)-3-chloropropan-2-ol is sourced from PubChem (CID 168636569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).