1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-phenylbutan-1-one

C21H26ClNO3 — CID 11291814

IUPAC1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-phenylbutan-1-one
SMILESCC(N)(CO)COCc1ccc(C(=O)CCCc2ccccc2)cc1Cl
InChIInChI=1S/C21H26ClNO3/c1-21(23,14-24)15-26-13-18-11-10-17(12-19(18)22)20(25)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-12,24H,5,8-9,13-15,23H2,1H3
InChIKeyJLAXLLAYLCAGKV-UHFFFAOYSA-N
MW375.90 g/mol
LogP3.77
Rot. Bonds10

About 1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-phenylbutan-1-one

1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-phenylbutan-1-one (PubChem CID 11291814) has the molecular formula C21H26ClNO3 and a molecular weight of 375.90 g/mol. Its IUPAC name is 1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-phenylbutan-1-one
PubChem CID11291814
Molecular FormulaC21H26ClNO3
Molecular Weight375.90 g/mol
Exact Mass375.16
IUPAC Name1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-phenylbutan-1-one
SMILESCC(N)(CO)COCc1ccc(C(=O)CCCc2ccccc2)cc1Cl
InChIInChI=1S/C21H26ClNO3/c1-21(23,14-24)15-26-13-18-11-10-17(12-19(18)22)20(25)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-12,24H,5,8-9,13-15,23H2,1H3
InChIKeyJLAXLLAYLCAGKV-UHFFFAOYSA-N
XLogP3.77
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid
CID 118707203
1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(4-methoxyphenyl)butan-1-one
CID 11152514
1-(3-bromo-4-chlorophenyl)-4-phenylbutan-1-one
CID 115565858
1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chlorothiophen-2-yl]-5-phenylpentan-1-one
CID 11485789
1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
CID 11211108
2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride
CID 160514502
1-(3,4-dichlorophenyl)-3-phenylpropan-1-one
CID 18351990
1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(2,5-dimethylphenyl)butan-1-one
CID 11405572
1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]phenyl]-4-(3,4-dimethylphenyl)butan-1-one
CID 11485908
3-chloro-4-(3-hydroxypropoxymethyl)benzoic acid
CID 102670177
1-(3-methylphenyl)-4-phenylbutan-1-one
CID 54171094
3-chloro-4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 102670098

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-phenylbutan-1-one?
The IUPAC name of 1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-phenylbutan-1-one (CID 11291814) is 1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-phenylbutan-1-one is CC(N)(CO)COCc1ccc(C(=O)CCCc2ccccc2)cc1Cl.
What is the InChIKey of 1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-phenylbutan-1-one?
The InChIKey is JLAXLLAYLCAGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO3/c1-21(23,14-24)15-26-13-18-11-10-17(12-19(18)22)20(25)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-12,24H,5,8-9,13-15,23H2,1H3.
What are the key properties of 1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-phenylbutan-1-one?
1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-phenylbutan-1-one has a molecular weight of 375.90 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-phenylbutan-1-one is sourced from PubChem (CID 11291814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).