3-(aminomethyl)-4-(3-chloro-4-fluorophenyl)-3-phenylbutan-2-ol

C17H19ClFNO — CID 103041910

IUPAC3-(aminomethyl)-4-(3-chloro-4-fluorophenyl)-3-phenylbutan-2-ol
SMILESCC(O)C(CN)(Cc1ccc(F)c(Cl)c1)c1ccccc1
InChIInChI=1S/C17H19ClFNO/c1-12(21)17(11-20,14-5-3-2-4-6-14)10-13-7-8-16(19)15(18)9-13/h2-9,12,21H,10-11,20H2,1H3
InChIKeyNPAMLHDWXXDHBJ-UHFFFAOYSA-N
MW307.80 g/mol
LogP3.30
Rot. Bonds5

About 3-(aminomethyl)-4-(3-chloro-4-fluorophenyl)-3-phenylbutan-2-ol

3-(aminomethyl)-4-(3-chloro-4-fluorophenyl)-3-phenylbutan-2-ol (PubChem CID 103041910) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(3-chloro-4-fluorophenyl)-3-phenylbutan-2-ol.

Molecular Properties

Compound Name3-(aminomethyl)-4-(3-chloro-4-fluorophenyl)-3-phenylbutan-2-ol
PubChem CID103041910
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC Name3-(aminomethyl)-4-(3-chloro-4-fluorophenyl)-3-phenylbutan-2-ol
SMILESCC(O)C(CN)(Cc1ccc(F)c(Cl)c1)c1ccccc1
InChIInChI=1S/C17H19ClFNO/c1-12(21)17(11-20,14-5-3-2-4-6-14)10-13-7-8-16(19)15(18)9-13/h2-9,12,21H,10-11,20H2,1H3
InChIKeyNPAMLHDWXXDHBJ-UHFFFAOYSA-N
XLogP3.30
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(3-Chlorophenyl)-4-methoxycyclohexyl]methanamine
CID 71184607
2-(4-Chloro-3-fluorophenyl)-2-[(dimethylamino)methyl]cyclohexan-1-ol
CID 68673763
(1S)-2-(3-chloro-4-fluorophenyl)-3-(methylamino)-1-phenylpropan-1-ol
CID 118689233
2-(4-Chloro-3-fluorophenyl)-2-(methylaminomethyl)cyclohexan-1-ol
CID 68673525
trans-(1R,2S)-2-(aminomethyl)-2-(3,4-dichlorophenyl)cyclohexan-1-ol
CID 58954899
2-(3,4-Dichlorophenyl)-2-(methylaminomethyl)cyclohexan-1-ol
CID 58954975
2-(3-Chlorophenyl)-2-(methylaminomethyl)cyclohexan-1-ol
CID 68673871
3-Amino-2-(3-chlorophenyl)propan-1-ol
CID 79686184
2-(4-Chlorophenyl)-2-(methylaminomethyl)cyclohexan-1-ol
CID 68674138
3-Amino-2-(3-chlorophenyl)propan-1-ol hydrochloride
CID 119031530
2-(Aminomethyl)-2-[(3-chloro-4-fluorophenyl)methyl]cyclopentan-1-ol
CID 103041893
3-(Aminomethyl)-4-(3-chloro-4-fluorophenyl)-3-methylbutan-2-ol
CID 103041894

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(3-chloro-4-fluorophenyl)-3-phenylbutan-2-ol?
The IUPAC name of 3-(aminomethyl)-4-(3-chloro-4-fluorophenyl)-3-phenylbutan-2-ol (CID 103041910) is 3-(aminomethyl)-4-(3-chloro-4-fluorophenyl)-3-phenylbutan-2-ol.
What is the SMILES notation for 3-(aminomethyl)-4-(3-chloro-4-fluorophenyl)-3-phenylbutan-2-ol?
The canonical SMILES for 3-(aminomethyl)-4-(3-chloro-4-fluorophenyl)-3-phenylbutan-2-ol is CC(O)C(CN)(Cc1ccc(F)c(Cl)c1)c1ccccc1.
What is the InChIKey of 3-(aminomethyl)-4-(3-chloro-4-fluorophenyl)-3-phenylbutan-2-ol?
The InChIKey is NPAMLHDWXXDHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-12(21)17(11-20,14-5-3-2-4-6-14)10-13-7-8-16(19)15(18)9-13/h2-9,12,21H,10-11,20H2,1H3.
What are the key properties of 3-(aminomethyl)-4-(3-chloro-4-fluorophenyl)-3-phenylbutan-2-ol?
3-(aminomethyl)-4-(3-chloro-4-fluorophenyl)-3-phenylbutan-2-ol has a molecular weight of 307.80 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(3-chloro-4-fluorophenyl)-3-phenylbutan-2-ol is sourced from PubChem (CID 103041910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).