1-(3-chloro-2-fluorophenyl)-3-ethoxy-3-methyl-N-propylpentan-2-amine

C17H27ClFNO — CID 102857999

IUPAC1-(3-chloro-2-fluorophenyl)-3-ethoxy-3-methyl-N-propylpentan-2-amine
SMILESCCCNC(Cc1cccc(Cl)c1F)C(C)(CC)OCC
InChIInChI=1S/C17H27ClFNO/c1-5-11-20-15(17(4,6-2)21-7-3)12-13-9-8-10-14(18)16(13)19/h8-10,15,20H,5-7,11-12H2,1-4H3
InChIKeyHSBGEYAURTUPCK-UHFFFAOYSA-N
MW315.86 g/mol
LogP4.59
Rot. Bonds9

About 1-(3-chloro-2-fluorophenyl)-3-ethoxy-3-methyl-N-propylpentan-2-amine

1-(3-chloro-2-fluorophenyl)-3-ethoxy-3-methyl-N-propylpentan-2-amine (PubChem CID 102857999) has the molecular formula C17H27ClFNO and a molecular weight of 315.86 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-3-ethoxy-3-methyl-N-propylpentan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-3-ethoxy-3-methyl-N-propylpentan-2-amine
PubChem CID102857999
Molecular FormulaC17H27ClFNO
Molecular Weight315.86 g/mol
Exact Mass315.18
IUPAC Name1-(3-chloro-2-fluorophenyl)-3-ethoxy-3-methyl-N-propylpentan-2-amine
SMILESCCCNC(Cc1cccc(Cl)c1F)C(C)(CC)OCC
InChIInChI=1S/C17H27ClFNO/c1-5-11-20-15(17(4,6-2)21-7-3)12-13-9-8-10-14(18)16(13)19/h8-10,15,20H,5-7,11-12H2,1-4H3
InChIKeyHSBGEYAURTUPCK-UHFFFAOYSA-N
XLogP4.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.86
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-2-fluorophenyl)-3-methoxy-3-methyl-N-propylbutan-2-amine
CID 102857759
1-(2,5-dichlorophenyl)-3-ethoxy-3-methyl-N-propylpentan-2-amine
CID 116759408
1-(2,3-dichlorophenyl)-3-ethoxy-3-methyl-N-propylbutan-2-amine
CID 107309099
3-[3-ethoxy-3-methyl-2-(propylamino)pentyl]pyridin-2-amine
CID 116759404
3-ethoxy-1-(4-fluorophenyl)-3-methyl-N-propylpentan-2-amine
CID 116759306
1-(3,5-difluorophenyl)-3-ethoxy-3-methyl-N-propylpentan-2-amine
CID 105407062
3-ethoxy-3-methyl-1-(3-methylphenyl)-N-propylpentan-2-amine
CID 116759415
1-(3-chloro-2-fluorophenyl)-5-methyl-N-propylhexan-2-amine
CID 82805491
1-(2-chlorophenyl)-3,3-dimethyl-N-propylpentan-2-amine
CID 63529109
3-ethoxy-3-methyl-N-propyl-1-pyridin-4-ylpentan-2-amine
CID 116759285
1-(3-chloro-2-fluorophenyl)-N,N-diethyl-2-hydrazinyl-3-methylpentan-3-amine
CID 102867916
1-(3-chloro-2-fluorophenyl)-3-propan-2-yloxy-N-propylpropan-2-amine
CID 82805882

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-ethoxy-3-methyl-N-propylpentan-2-amine?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-ethoxy-3-methyl-N-propylpentan-2-amine (CID 102857999) is 1-(3-chloro-2-fluorophenyl)-3-ethoxy-3-methyl-N-propylpentan-2-amine.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-3-ethoxy-3-methyl-N-propylpentan-2-amine?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-3-ethoxy-3-methyl-N-propylpentan-2-amine is CCCNC(Cc1cccc(Cl)c1F)C(C)(CC)OCC.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-3-ethoxy-3-methyl-N-propylpentan-2-amine?
The InChIKey is HSBGEYAURTUPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClFNO/c1-5-11-20-15(17(4,6-2)21-7-3)12-13-9-8-10-14(18)16(13)19/h8-10,15,20H,5-7,11-12H2,1-4H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-3-ethoxy-3-methyl-N-propylpentan-2-amine?
1-(3-chloro-2-fluorophenyl)-3-ethoxy-3-methyl-N-propylpentan-2-amine has a molecular weight of 315.86 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-3-ethoxy-3-methyl-N-propylpentan-2-amine is sourced from PubChem (CID 102857999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).