N'-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine

C14H21F3N2 — CID 59230677

IUPACN'-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine
SMILESCc1c(NCCCCCN)ccc(C(F)(F)F)c1C
InChIInChI=1S/C14H21F3N2/c1-10-11(2)13(19-9-5-3-4-8-18)7-6-12(10)14(15,16)17/h6-7,19H,3-5,8-9,18H2,1-2H3
InChIKeyWKKVBAGRLWSJTK-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.86
Rot. Bonds6

About N'-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine

N'-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine (PubChem CID 59230677) has the molecular formula C14H21F3N2 and a molecular weight of 274.33 g/mol. Its IUPAC name is N'-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine.

Molecular Properties

Compound NameN'-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine
PubChem CID59230677
Molecular FormulaC14H21F3N2
Molecular Weight274.33 g/mol
Exact Mass274.17
IUPAC NameN'-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine
SMILESCc1c(NCCCCCN)ccc(C(F)(F)F)c1C
InChIInChI=1S/C14H21F3N2/c1-10-11(2)13(19-9-5-3-4-8-18)7-6-12(10)14(15,16)17/h6-7,19H,3-5,8-9,18H2,1-2H3
InChIKeyWKKVBAGRLWSJTK-UHFFFAOYSA-N
XLogP3.86
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1-ethylpropyl)-3,4-dimethylaniline
CID 91984
1-(2,3-Xylyl)piperazine
CID 70541
1-(3,4-Xylyl)piperazine
CID 2723782
Amiflamine
CID 71221
N-Ethyl-2,3-dimethylaniline
CID 584336
N,3,4-trimethylaniline
CID 12377758
2,2,4,6,7-Pentamethyl-1,2-dihydroquinoline
CID 647805
3-[(3,4-Dimethylphenyl)amino]propanenitrile
CID 2416540
4-(Dimethylamino)-alpha,2-dimethylphenethylamine
CID 3043606
6-(Trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 12647571
1-Methyl-2-(4-methyl-2,3-dihydro-1H-indol-5-yl)-ethylamine
CID 13660283
2-(1-Ethyl-6-methyl-2,3-dihydro-1H-indol-5-yl)-1-methyl-ethylamine
CID 13660303

Frequently Asked Questions

What is the IUPAC name of N'-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine?
The IUPAC name of N'-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine (CID 59230677) is N'-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine.
What is the SMILES notation for N'-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine?
The canonical SMILES for N'-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine is Cc1c(NCCCCCN)ccc(C(F)(F)F)c1C.
What is the InChIKey of N'-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine?
The InChIKey is WKKVBAGRLWSJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2/c1-10-11(2)13(19-9-5-3-4-8-18)7-6-12(10)14(15,16)17/h6-7,19H,3-5,8-9,18H2,1-2H3.
What are the key properties of N'-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine?
N'-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine has a molecular weight of 274.33 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine is sourced from PubChem (CID 59230677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).