2,4-dimethyl-3-N-tetradecylbenzene-1,3,5-triamine

C22H41N3 — CID 87803959

IUPAC2,4-dimethyl-3-N-tetradecylbenzene-1,3,5-triamine
SMILESCCCCCCCCCCCCCCNc1c(C)c(N)cc(N)c1C
InChIInChI=1S/C22H41N3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25-22-18(2)20(23)17-21(24)19(22)3/h17,25H,4-16,23-24H2,1-3H3
InChIKeyXNBRZGCTEXIOBZ-UHFFFAOYSA-N
MW347.59 g/mol
LogP6.58
Rot. Bonds14

About 2,4-dimethyl-3-N-tetradecylbenzene-1,3,5-triamine

2,4-dimethyl-3-N-tetradecylbenzene-1,3,5-triamine (PubChem CID 87803959) has the molecular formula C22H41N3 and a molecular weight of 347.59 g/mol. Its IUPAC name is 2,4-dimethyl-3-N-tetradecylbenzene-1,3,5-triamine.

Molecular Properties

Compound Name2,4-dimethyl-3-N-tetradecylbenzene-1,3,5-triamine
PubChem CID87803959
Molecular FormulaC22H41N3
Molecular Weight347.59 g/mol
Exact Mass347.33
IUPAC Name2,4-dimethyl-3-N-tetradecylbenzene-1,3,5-triamine
SMILESCCCCCCCCCCCCCCNc1c(C)c(N)cc(N)c1C
InChIInChI=1S/C22H41N3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25-22-18(2)20(23)17-21(24)19(22)3/h17,25H,4-16,23-24H2,1-3H3
InChIKeyXNBRZGCTEXIOBZ-UHFFFAOYSA-N
XLogP6.58
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.59
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-1-N-hexyl-5-methylbenzene-1,2-diamine
CID 103590438
2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine
CID 115566164
N-methyl-N'-(2,3,5,6-tetramethylphenyl)butane-1,4-diamine
CID 115201667
4-bromo-2,6-dichloro-N-pentylaniline
CID 28992958
4-N-decyl-6-methylpyrimidine-2,4-diamine
CID 80855252
4-N-hexyl-6-N-methylpyrimidine-2,4,6-triamine
CID 80836329
ethyl 3-amino-2-(octylamino)benzoate
CID 115935432
3-N-octadecylbenzene-1,3-diamine
CID 154090035
2,6-dimethyl-N-pentadecylpyridin-4-amine
CID 173439602
N-heptyl-3,4-dimethylaniline
CID 43129292
2,6-diethyl-N-octylaniline
CID 63491055
2,6-dibromo-N-decylaniline
CID 107599083

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-N-tetradecylbenzene-1,3,5-triamine?
The IUPAC name of 2,4-dimethyl-3-N-tetradecylbenzene-1,3,5-triamine (CID 87803959) is 2,4-dimethyl-3-N-tetradecylbenzene-1,3,5-triamine.
What is the SMILES notation for 2,4-dimethyl-3-N-tetradecylbenzene-1,3,5-triamine?
The canonical SMILES for 2,4-dimethyl-3-N-tetradecylbenzene-1,3,5-triamine is CCCCCCCCCCCCCCNc1c(C)c(N)cc(N)c1C.
What is the InChIKey of 2,4-dimethyl-3-N-tetradecylbenzene-1,3,5-triamine?
The InChIKey is XNBRZGCTEXIOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25-22-18(2)20(23)17-21(24)19(22)3/h17,25H,4-16,23-24H2,1-3H3.
What are the key properties of 2,4-dimethyl-3-N-tetradecylbenzene-1,3,5-triamine?
2,4-dimethyl-3-N-tetradecylbenzene-1,3,5-triamine has a molecular weight of 347.59 g/mol, XLogP of 6.58, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-N-tetradecylbenzene-1,3,5-triamine is sourced from PubChem (CID 87803959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).