N-[(2,3-difluoro-4-methylphenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine

C17H21F2NS — CID 107515364

IUPACN-[(2,3-difluoro-4-methylphenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(CC)s1)c1ccc(C)c(F)c1F
InChIInChI=1S/C17H21F2NS/c1-4-10-20-17(14-9-7-12(5-2)21-14)13-8-6-11(3)15(18)16(13)19/h6-9,17,20H,4-5,10H2,1-3H3
InChIKeySAPOEZFBVAMTTR-UHFFFAOYSA-N
MW309.43 g/mol
LogP4.99
Rot. Bonds6

About N-[(2,3-difluoro-4-methylphenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine

N-[(2,3-difluoro-4-methylphenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 107515364) has the molecular formula C17H21F2NS and a molecular weight of 309.43 g/mol. Its IUPAC name is N-[(2,3-difluoro-4-methylphenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,3-difluoro-4-methylphenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine
PubChem CID107515364
Molecular FormulaC17H21F2NS
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-[(2,3-difluoro-4-methylphenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(CC)s1)c1ccc(C)c(F)c1F
InChIInChI=1S/C17H21F2NS/c1-4-10-20-17(14-9-7-12(5-2)21-14)13-8-6-11(3)15(18)16(13)19/h6-9,17,20H,4-5,10H2,1-3H3
InChIKeySAPOEZFBVAMTTR-UHFFFAOYSA-N
XLogP4.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,3-difluoro-4-methylphenyl)-(5-ethylthiophen-2-yl)methyl]ethanamine
CID 107515354
N-[(2,3-difluoro-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 107515366
N-[(5-chloro-2-fluorophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine
CID 43494336
N-[(4-bromothiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine
CID 107513392
N-[(2,3-dichlorophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine
CID 43494394
N-[(3-bromo-5-fluorophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine
CID 43494301
N-[(3-bromo-4-fluorophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine
CID 79746861
N-[(5-ethylthiophen-2-yl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
CID 115804512
N-[(5-ethylthiophen-2-yl)-thiophen-3-ylmethyl]propan-1-amine
CID 43494287
N-[(5-fluoro-2-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 63048599
N-[(2-bromophenyl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine
CID 107513248
N-[(2,5-dibromo-4-methylphenyl)-(5-ethylthiophen-2-yl)methyl]ethanamine
CID 81473406

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-difluoro-4-methylphenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2,3-difluoro-4-methylphenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine (CID 107515364) is N-[(2,3-difluoro-4-methylphenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,3-difluoro-4-methylphenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,3-difluoro-4-methylphenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(CC)s1)c1ccc(C)c(F)c1F.
What is the InChIKey of N-[(2,3-difluoro-4-methylphenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is SAPOEZFBVAMTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NS/c1-4-10-20-17(14-9-7-12(5-2)21-14)13-8-6-11(3)15(18)16(13)19/h6-9,17,20H,4-5,10H2,1-3H3.
What are the key properties of N-[(2,3-difluoro-4-methylphenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine?
N-[(2,3-difluoro-4-methylphenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 309.43 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-difluoro-4-methylphenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 107515364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).