2-N-[(3-fluoro-4-methylphenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine

C16H27FN2 — CID 63646229

IUPAC2-N-[(3-fluoro-4-methylphenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
SMILESCc1ccc(CNC(CC(C)C)CN(C)C)cc1F
InChIInChI=1S/C16H27FN2/c1-12(2)8-15(11-19(4)5)18-10-14-7-6-13(3)16(17)9-14/h6-7,9,12,15,18H,8,10-11H2,1-5H3
InChIKeyYQUOTQIPPCOZMZ-UHFFFAOYSA-N
MW266.40 g/mol
LogP3.20
Rot. Bonds7

About 2-N-[(3-fluoro-4-methylphenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine

2-N-[(3-fluoro-4-methylphenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine (PubChem CID 63646229) has the molecular formula C16H27FN2 and a molecular weight of 266.40 g/mol. Its IUPAC name is 2-N-[(3-fluoro-4-methylphenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3-fluoro-4-methylphenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
PubChem CID63646229
Molecular FormulaC16H27FN2
Molecular Weight266.40 g/mol
Exact Mass266.22
IUPAC Name2-N-[(3-fluoro-4-methylphenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
SMILESCc1ccc(CNC(CC(C)C)CN(C)C)cc1F
InChIInChI=1S/C16H27FN2/c1-12(2)8-15(11-19(4)5)18-10-14-7-6-13(3)16(17)9-14/h6-7,9,12,15,18H,8,10-11H2,1-5H3
InChIKeyYQUOTQIPPCOZMZ-UHFFFAOYSA-N
XLogP3.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-[(3-fluorophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 43751604
N-[(3-fluoro-4-methylphenyl)methyl]-5-methylhexan-2-amine
CID 63644837
2-bromo-4-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenol
CID 63047104
2-N-[(2,4-difluorophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 43751596
1-N,1-N,4-trimethyl-2-N-[(4-propan-2-yloxyphenyl)methyl]pentane-1,2-diamine
CID 43792387
2-[(3-fluoro-4-methylphenyl)methylamino]-N,4-dimethylpentanamide
CID 55245761
N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine
CID 63478552
2-[(3-fluoro-4-methylphenyl)methyl]-1,1-dimethylhydrazine
CID 83004165
2-N-[(3,4-dimethylphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82945359
(3R)-3-[(3-fluoro-4-methylphenyl)methylamino]butan-1-ol
CID 103854790
N-[(3-fluoro-4-methylphenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 63646240
1-N-[(3-fluoro-4-methylphenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 63646570

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-fluoro-4-methylphenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine?
The IUPAC name of 2-N-[(3-fluoro-4-methylphenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine (CID 63646229) is 2-N-[(3-fluoro-4-methylphenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine.
What is the SMILES notation for 2-N-[(3-fluoro-4-methylphenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine?
The canonical SMILES for 2-N-[(3-fluoro-4-methylphenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine is Cc1ccc(CNC(CC(C)C)CN(C)C)cc1F.
What is the InChIKey of 2-N-[(3-fluoro-4-methylphenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine?
The InChIKey is YQUOTQIPPCOZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2/c1-12(2)8-15(11-19(4)5)18-10-14-7-6-13(3)16(17)9-14/h6-7,9,12,15,18H,8,10-11H2,1-5H3.
What are the key properties of 2-N-[(3-fluoro-4-methylphenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine?
2-N-[(3-fluoro-4-methylphenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine has a molecular weight of 266.40 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-fluoro-4-methylphenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine is sourced from PubChem (CID 63646229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).