1-(6-chloro-2,3-difluorophenyl)-2-methoxy-N-propylpropan-1-amine

C13H18ClF2NO — CID 114275197

IUPAC1-(6-chloro-2,3-difluorophenyl)-2-methoxy-N-propylpropan-1-amine
SMILESCCCNC(c1c(Cl)ccc(F)c1F)C(C)OC
InChIInChI=1S/C13H18ClF2NO/c1-4-7-17-13(8(2)18-3)11-9(14)5-6-10(15)12(11)16/h5-6,8,13,17H,4,7H2,1-3H3
InChIKeyKPXZVWXWHBUNAW-UHFFFAOYSA-N
MW277.74 g/mol
LogP3.69
Rot. Bonds6

About 1-(6-chloro-2,3-difluorophenyl)-2-methoxy-N-propylpropan-1-amine

1-(6-chloro-2,3-difluorophenyl)-2-methoxy-N-propylpropan-1-amine (PubChem CID 114275197) has the molecular formula C13H18ClF2NO and a molecular weight of 277.74 g/mol. Its IUPAC name is 1-(6-chloro-2,3-difluorophenyl)-2-methoxy-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(6-chloro-2,3-difluorophenyl)-2-methoxy-N-propylpropan-1-amine
PubChem CID114275197
Molecular FormulaC13H18ClF2NO
Molecular Weight277.74 g/mol
Exact Mass277.10
IUPAC Name1-(6-chloro-2,3-difluorophenyl)-2-methoxy-N-propylpropan-1-amine
SMILESCCCNC(c1c(Cl)ccc(F)c1F)C(C)OC
InChIInChI=1S/C13H18ClF2NO/c1-4-7-17-13(8(2)18-3)11-9(14)5-6-10(15)12(11)16/h5-6,8,13,17H,4,7H2,1-3H3
InChIKeyKPXZVWXWHBUNAW-UHFFFAOYSA-N
XLogP3.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.74
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-6-fluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 105017578
1-(3,5-difluorophenyl)-2-methoxy-N-propylpropan-1-amine
CID 79616365
1-(3-fluoro-4-methoxyphenyl)-2-methoxy-N-propylpropan-1-amine
CID 79617446
1-(2,6-dichlorophenyl)-2-methyl-N-propylpropan-1-amine
CID 114978392
1-(6-chloro-2,3-difluorophenyl)-N-ethyl-2-methoxy-2-methylpropan-1-amine
CID 114275195
3-[2-methoxy-1-(propylamino)propyl]-4-methylpyridin-2-amine
CID 79615875
1-(2-chloro-5-fluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 105394946
1-(3-chloro-2-fluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 79444566
1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 107539437
1-(6-chloro-2,3-difluorophenyl)ethanamine
CID 130512093
N-[(2-chloro-5-fluorophenyl)-(2,5-dichlorophenyl)methyl]propan-1-amine
CID 105397398
N-[bis(2,5-dichlorophenyl)methyl]propan-1-amine
CID 43497710

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,3-difluorophenyl)-2-methoxy-N-propylpropan-1-amine?
The IUPAC name of 1-(6-chloro-2,3-difluorophenyl)-2-methoxy-N-propylpropan-1-amine (CID 114275197) is 1-(6-chloro-2,3-difluorophenyl)-2-methoxy-N-propylpropan-1-amine.
What is the SMILES notation for 1-(6-chloro-2,3-difluorophenyl)-2-methoxy-N-propylpropan-1-amine?
The canonical SMILES for 1-(6-chloro-2,3-difluorophenyl)-2-methoxy-N-propylpropan-1-amine is CCCNC(c1c(Cl)ccc(F)c1F)C(C)OC.
What is the InChIKey of 1-(6-chloro-2,3-difluorophenyl)-2-methoxy-N-propylpropan-1-amine?
The InChIKey is KPXZVWXWHBUNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF2NO/c1-4-7-17-13(8(2)18-3)11-9(14)5-6-10(15)12(11)16/h5-6,8,13,17H,4,7H2,1-3H3.
What are the key properties of 1-(6-chloro-2,3-difluorophenyl)-2-methoxy-N-propylpropan-1-amine?
1-(6-chloro-2,3-difluorophenyl)-2-methoxy-N-propylpropan-1-amine has a molecular weight of 277.74 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,3-difluorophenyl)-2-methoxy-N-propylpropan-1-amine is sourced from PubChem (CID 114275197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).