1-chloro-3-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]propan-2-ol

C13H18ClNO2 — CID 168640059

IUPAC1-chloro-3-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]propan-2-ol
SMILESCC1(C)COc2cc(NCC(O)CCl)ccc21
InChIInChI=1S/C13H18ClNO2/c1-13(2)8-17-12-5-9(3-4-11(12)13)15-7-10(16)6-14/h3-5,10,15-16H,6-8H2,1-2H3
InChIKeyLYTGBZOKOOTXFP-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.37
Rot. Bonds4

About 1-chloro-3-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]propan-2-ol

1-chloro-3-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]propan-2-ol (PubChem CID 168640059) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 1-chloro-3-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]propan-2-ol
PubChem CID168640059
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name1-chloro-3-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]propan-2-ol
SMILESCC1(C)COc2cc(NCC(O)CCl)ccc21
InChIInChI=1S/C13H18ClNO2/c1-13(2)8-17-12-5-9(3-4-11(12)13)15-7-10(16)6-14/h3-5,10,15-16H,6-8H2,1-2H3
InChIKeyLYTGBZOKOOTXFP-UHFFFAOYSA-N
XLogP2.37
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.37
H-Bond Donors ≤ 52
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-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propan-2-ol
CID 168641010
6-[(3-chloro-2-hydroxypropyl)amino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one
CID 168640091
1-chloro-3-[4-(1,4-dimethylpiperidin-4-yl)anilino]propan-2-ol
CID 168640106
5-[(3-chloro-2-hydroxypropyl)amino]-2-(methylamino)benzonitrile
CID 168640252
4-[(3-chloro-2-hydroxypropyl)amino]-2-(diethylaminomethyl)phenol
CID 168639218
1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol
CID 168636388
(2R)-1-chloro-3-(4-fluoroanilino)propan-2-ol
CID 141225780
1-(3,3-dimethyl-2H-1-benzofuran-6-yl)-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 154866155
N-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]methanesulfonamide
CID 168636645
1-(4-bromo-3-fluoroanilino)-3-chloropropan-2-ol
CID 118665853
1-chloro-3-(3-propan-2-ylanilino)propan-2-ol
CID 168640793
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-2-ol
CID 39242231

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]propan-2-ol?
The IUPAC name of 1-chloro-3-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]propan-2-ol (CID 168640059) is 1-chloro-3-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]propan-2-ol is CC1(C)COc2cc(NCC(O)CCl)ccc21.
What is the InChIKey of 1-chloro-3-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]propan-2-ol?
The InChIKey is LYTGBZOKOOTXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-13(2)8-17-12-5-9(3-4-11(12)13)15-7-10(16)6-14/h3-5,10,15-16H,6-8H2,1-2H3.
What are the key properties of 1-chloro-3-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]propan-2-ol?
1-chloro-3-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]propan-2-ol has a molecular weight of 255.74 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]propan-2-ol is sourced from PubChem (CID 168640059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).