2-[[3,5-difluoro-2-(propylamino)phenyl]methyl]cyclohepten-1-amine

C17H24F2N2 — CID 142126478

IUPAC2-[[3,5-difluoro-2-(propylamino)phenyl]methyl]cyclohepten-1-amine
SMILESCCCNc1c(F)cc(F)cc1CC1=C(N)CCCCC1
InChIInChI=1S/C17H24F2N2/c1-2-8-21-17-13(10-14(18)11-15(17)19)9-12-6-4-3-5-7-16(12)20/h10-11,21H,2-9,20H2,1H3
InChIKeyIANOCQKTNAEQCB-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.51
Rot. Bonds5

About 2-[[3,5-difluoro-2-(propylamino)phenyl]methyl]cyclohepten-1-amine

2-[[3,5-difluoro-2-(propylamino)phenyl]methyl]cyclohepten-1-amine (PubChem CID 142126478) has the molecular formula C17H24F2N2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-[[3,5-difluoro-2-(propylamino)phenyl]methyl]cyclohepten-1-amine.

Molecular Properties

Compound Name2-[[3,5-difluoro-2-(propylamino)phenyl]methyl]cyclohepten-1-amine
PubChem CID142126478
Molecular FormulaC17H24F2N2
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name2-[[3,5-difluoro-2-(propylamino)phenyl]methyl]cyclohepten-1-amine
SMILESCCCNc1c(F)cc(F)cc1CC1=C(N)CCCCC1
InChIInChI=1S/C17H24F2N2/c1-2-8-21-17-13(10-14(18)11-15(17)19)9-12-6-4-3-5-7-16(12)20/h10-11,21H,2-9,20H2,1H3
InChIKeyIANOCQKTNAEQCB-UHFFFAOYSA-N
XLogP4.51
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4,6-difluoro-N-propylaniline
CID 43168257
2-[(2-aminophenyl)methyl]-4,6-difluoro-N-propylaniline;ethane;methanamine;1-methyl-2-(trifluoromethyl)benzene
CID 142126120
2-fluoro-4-methyl-N-propyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-amine
CID 63479739
4-(aminomethyl)-2,6-difluoro-N-propylaniline
CID 81293797
2-fluoro-4-iodo-N-propyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-amine
CID 79761506
4-chloro-2-fluoro-N-propyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-amine
CID 63479762
6-N-propyl-4-N-(2,4,6-trifluorophenyl)pyrimidine-4,6-diamine
CID 80855507
4-fluoro-2-methyl-N-propyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-amine
CID 63480102
2-bromo-4,6-difluoro-N-pentylaniline
CID 43347538
2,3,5-trifluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82889889
2,6-difluoro-N-propylaniline
CID 21161523
3,5-difluoro-N-piperidin-1-yl-4-(propylamino)benzamide
CID 83016826

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-difluoro-2-(propylamino)phenyl]methyl]cyclohepten-1-amine?
The IUPAC name of 2-[[3,5-difluoro-2-(propylamino)phenyl]methyl]cyclohepten-1-amine (CID 142126478) is 2-[[3,5-difluoro-2-(propylamino)phenyl]methyl]cyclohepten-1-amine.
What is the SMILES notation for 2-[[3,5-difluoro-2-(propylamino)phenyl]methyl]cyclohepten-1-amine?
The canonical SMILES for 2-[[3,5-difluoro-2-(propylamino)phenyl]methyl]cyclohepten-1-amine is CCCNc1c(F)cc(F)cc1CC1=C(N)CCCCC1.
What is the InChIKey of 2-[[3,5-difluoro-2-(propylamino)phenyl]methyl]cyclohepten-1-amine?
The InChIKey is IANOCQKTNAEQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2/c1-2-8-21-17-13(10-14(18)11-15(17)19)9-12-6-4-3-5-7-16(12)20/h10-11,21H,2-9,20H2,1H3.
What are the key properties of 2-[[3,5-difluoro-2-(propylamino)phenyl]methyl]cyclohepten-1-amine?
2-[[3,5-difluoro-2-(propylamino)phenyl]methyl]cyclohepten-1-amine has a molecular weight of 294.39 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-difluoro-2-(propylamino)phenyl]methyl]cyclohepten-1-amine is sourced from PubChem (CID 142126478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).