N-benzyl-1-(3-fluoro-4-methylphenyl)-N-methylethane-1,2-diamine

C17H21FN2 — CID 63645213

IUPACN-benzyl-1-(3-fluoro-4-methylphenyl)-N-methylethane-1,2-diamine
SMILESCc1ccc(C(CN)N(C)Cc2ccccc2)cc1F
InChIInChI=1S/C17H21FN2/c1-13-8-9-15(10-16(13)18)17(11-19)20(2)12-14-6-4-3-5-7-14/h3-10,17H,11-12,19H2,1-2H3
InChIKeyJMCRWVWIOBZRFS-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.27
Rot. Bonds5

About N-benzyl-1-(3-fluoro-4-methylphenyl)-N-methylethane-1,2-diamine

N-benzyl-1-(3-fluoro-4-methylphenyl)-N-methylethane-1,2-diamine (PubChem CID 63645213) has the molecular formula C17H21FN2 and a molecular weight of 272.37 g/mol. Its IUPAC name is N-benzyl-1-(3-fluoro-4-methylphenyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-benzyl-1-(3-fluoro-4-methylphenyl)-N-methylethane-1,2-diamine
PubChem CID63645213
Molecular FormulaC17H21FN2
Molecular Weight272.37 g/mol
Exact Mass272.17
IUPAC NameN-benzyl-1-(3-fluoro-4-methylphenyl)-N-methylethane-1,2-diamine
SMILESCc1ccc(C(CN)N(C)Cc2ccccc2)cc1F
InChIInChI=1S/C17H21FN2/c1-13-8-9-15(10-16(13)18)17(11-19)20(2)12-14-6-4-3-5-7-14/h3-10,17H,11-12,19H2,1-2H3
InChIKeyJMCRWVWIOBZRFS-UHFFFAOYSA-N
XLogP3.27
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluoro-4-methylphenyl)-N-(furan-3-ylmethyl)-N-methylethane-1,2-diamine
CID 55245764
N-benzyl-1-(3,5-difluorophenyl)-N-methylethane-1,2-diamine
CID 106528482
1-(4-fluoro-3-methylphenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 62121136
1-(3,4-difluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 43211937
1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 106817297
1-(3,4-dimethylphenyl)-N-methyl-N-[(4-methylphenyl)methyl]ethane-1,2-diamine
CID 43753470
1-(3-fluoro-4-methylphenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine
CID 63649441
1-(3-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 105404788
1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 81146872
N-benzyl-1-(4-bromo-2-fluorophenyl)-N-methylethane-1,2-diamine
CID 43364608
1-(3-fluoro-4-methylphenyl)-N-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine
CID 63983968
1-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 43211967

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(3-fluoro-4-methylphenyl)-N-methylethane-1,2-diamine?
The IUPAC name of N-benzyl-1-(3-fluoro-4-methylphenyl)-N-methylethane-1,2-diamine (CID 63645213) is N-benzyl-1-(3-fluoro-4-methylphenyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for N-benzyl-1-(3-fluoro-4-methylphenyl)-N-methylethane-1,2-diamine?
The canonical SMILES for N-benzyl-1-(3-fluoro-4-methylphenyl)-N-methylethane-1,2-diamine is Cc1ccc(C(CN)N(C)Cc2ccccc2)cc1F.
What is the InChIKey of N-benzyl-1-(3-fluoro-4-methylphenyl)-N-methylethane-1,2-diamine?
The InChIKey is JMCRWVWIOBZRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2/c1-13-8-9-15(10-16(13)18)17(11-19)20(2)12-14-6-4-3-5-7-14/h3-10,17H,11-12,19H2,1-2H3.
What are the key properties of N-benzyl-1-(3-fluoro-4-methylphenyl)-N-methylethane-1,2-diamine?
N-benzyl-1-(3-fluoro-4-methylphenyl)-N-methylethane-1,2-diamine has a molecular weight of 272.37 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(3-fluoro-4-methylphenyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 63645213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).