3-(3-chloro-4-ethoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine

C17H18ClF2NO — CID 83973712

IUPAC3-(3-chloro-4-ethoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine
SMILESCCOc1ccc(CC(CN)c2ccc(F)c(F)c2)cc1Cl
InChIInChI=1S/C17H18ClF2NO/c1-2-22-17-6-3-11(8-14(17)18)7-13(10-21)12-4-5-15(19)16(20)9-12/h3-6,8-9,13H,2,7,10,21H2,1H3
InChIKeyNXDUGRSWJGNDLT-UHFFFAOYSA-N
MW325.79 g/mol
LogP4.30
Rot. Bonds6

About 3-(3-chloro-4-ethoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine

3-(3-chloro-4-ethoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine (PubChem CID 83973712) has the molecular formula C17H18ClF2NO and a molecular weight of 325.79 g/mol. Its IUPAC name is 3-(3-chloro-4-ethoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine.

Molecular Properties

Compound Name3-(3-chloro-4-ethoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine
PubChem CID83973712
Molecular FormulaC17H18ClF2NO
Molecular Weight325.79 g/mol
Exact Mass325.10
IUPAC Name3-(3-chloro-4-ethoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine
SMILESCCOc1ccc(CC(CN)c2ccc(F)c(F)c2)cc1Cl
InChIInChI=1S/C17H18ClF2NO/c1-2-22-17-6-3-11(8-14(17)18)7-13(10-21)12-4-5-15(19)16(20)9-12/h3-6,8-9,13H,2,7,10,21H2,1H3
InChIKeyNXDUGRSWJGNDLT-UHFFFAOYSA-N
XLogP4.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-4-methoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine
CID 83973751
2-(3,4-difluorophenyl)-3-(3-ethoxy-4-propoxyphenyl)propan-1-amine
CID 112538891
4-[3-amino-2-(3-chloro-4-ethoxyphenyl)propyl]-2-chlorophenol
CID 83973519
4-[1-amino-3-(3-chloro-4-ethoxyphenyl)propan-2-yl]phenol
CID 83975417
3-(3-chloro-4-ethoxyphenyl)-2-(3,5-dimethylphenyl)propan-1-amine
CID 83977058
3-(4-ethoxy-3-methoxyphenyl)-2-(3-fluoro-4-methoxyphenyl)propan-1-amine
CID 83973627
3-(4-chlorophenyl)-2-(4-ethoxy-3-methylphenyl)propan-1-amine
CID 83974093
2-(4-ethoxy-3-fluorophenyl)-3-(3-methoxyphenyl)propan-1-amine
CID 83973555
2-(3-chloro-4-methoxyphenyl)-3-(3,4-dichlorophenyl)propan-1-amine
CID 112538861
3-(3,4-diethoxyphenyl)-2-(4-ethylphenyl)propan-1-amine
CID 83973025
3-(3-ethoxy-4-methoxyphenyl)-2-(4-propan-2-ylphenyl)propan-1-amine
CID 83973107
3-(4-tert-butylphenyl)-2-(3,4-difluorophenyl)propan-1-amine
CID 83973688

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-ethoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine?
The IUPAC name of 3-(3-chloro-4-ethoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine (CID 83973712) is 3-(3-chloro-4-ethoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine.
What is the SMILES notation for 3-(3-chloro-4-ethoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine?
The canonical SMILES for 3-(3-chloro-4-ethoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine is CCOc1ccc(CC(CN)c2ccc(F)c(F)c2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-ethoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine?
The InChIKey is NXDUGRSWJGNDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2NO/c1-2-22-17-6-3-11(8-14(17)18)7-13(10-21)12-4-5-15(19)16(20)9-12/h3-6,8-9,13H,2,7,10,21H2,1H3.
What are the key properties of 3-(3-chloro-4-ethoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine?
3-(3-chloro-4-ethoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine has a molecular weight of 325.79 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-ethoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine is sourced from PubChem (CID 83973712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).