N-[2-[3-(3-methylanilino)propylamino]ethyl]-N'-(3-methylphenyl)propane-1,3-diamine

C22H34N4 — CID 56650104

IUPACN-[2-[3-(3-methylanilino)propylamino]ethyl]-N'-(3-methylphenyl)propane-1,3-diamine
SMILESCc1cccc(NCCCNCCNCCCNc2cccc(C)c2)c1
InChIInChI=1S/C22H34N4/c1-19-7-3-9-21(17-19)25-13-5-11-23-15-16-24-12-6-14-26-22-10-4-8-20(2)18-22/h3-4,7-10,17-18,23-26H,5-6,11-16H2,1-2H3
InChIKeyVYAYMTZSGVOZRA-UHFFFAOYSA-N
MW354.54 g/mol
LogP3.79
Rot. Bonds13

About N-[2-[3-(3-methylanilino)propylamino]ethyl]-N'-(3-methylphenyl)propane-1,3-diamine

N-[2-[3-(3-methylanilino)propylamino]ethyl]-N'-(3-methylphenyl)propane-1,3-diamine (PubChem CID 56650104) has the molecular formula C22H34N4 and a molecular weight of 354.54 g/mol. Its IUPAC name is N-[2-[3-(3-methylanilino)propylamino]ethyl]-N'-(3-methylphenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN-[2-[3-(3-methylanilino)propylamino]ethyl]-N'-(3-methylphenyl)propane-1,3-diamine
PubChem CID56650104
Molecular FormulaC22H34N4
Molecular Weight354.54 g/mol
Exact Mass354.28
IUPAC NameN-[2-[3-(3-methylanilino)propylamino]ethyl]-N'-(3-methylphenyl)propane-1,3-diamine
SMILESCc1cccc(NCCCNCCNCCCNc2cccc(C)c2)c1
InChIInChI=1S/C22H34N4/c1-19-7-3-9-21(17-19)25-13-5-11-23-15-16-24-12-6-14-26-22-10-4-8-20(2)18-22/h3-4,7-10,17-18,23-26H,5-6,11-16H2,1-2H3
InChIKeyVYAYMTZSGVOZRA-UHFFFAOYSA-N
XLogP3.79
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-methylanilino)propylamino]ethanol
CID 142203244
3-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103087126
N'-(3-methylphenyl)-N-[(2,4,6-trichlorophenyl)methyl]butane-1,4-diamine;hydrochloride
CID 173436666
N-(3,4-dimethylphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine
CID 54806214
N'-(2,6-dimethylphenyl)-N-(3-methylphenyl)ethane-1,2-diamine
CID 54806140
6-(3-methylanilino)hexan-3-one
CID 10798292
N-butyl-3-methylaniline;phenol
CID 18006904
5-(3-methylanilino)-1-sulfanylpentan-2-ol
CID 25211618
N-[4-(4-aminophenyl)butyl]-3-methylaniline
CID 94271013
N'-hydroxy-5-(3-methylanilino)pentanimidamide
CID 77025899
N-(2-ethylsulfonylethyl)-3-methylaniline
CID 43807532
N-[2-(4-fluorophenyl)ethyl]-3-methylaniline
CID 57041855

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3-methylanilino)propylamino]ethyl]-N'-(3-methylphenyl)propane-1,3-diamine?
The IUPAC name of N-[2-[3-(3-methylanilino)propylamino]ethyl]-N'-(3-methylphenyl)propane-1,3-diamine (CID 56650104) is N-[2-[3-(3-methylanilino)propylamino]ethyl]-N'-(3-methylphenyl)propane-1,3-diamine.
What is the SMILES notation for N-[2-[3-(3-methylanilino)propylamino]ethyl]-N'-(3-methylphenyl)propane-1,3-diamine?
The canonical SMILES for N-[2-[3-(3-methylanilino)propylamino]ethyl]-N'-(3-methylphenyl)propane-1,3-diamine is Cc1cccc(NCCCNCCNCCCNc2cccc(C)c2)c1.
What is the InChIKey of N-[2-[3-(3-methylanilino)propylamino]ethyl]-N'-(3-methylphenyl)propane-1,3-diamine?
The InChIKey is VYAYMTZSGVOZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4/c1-19-7-3-9-21(17-19)25-13-5-11-23-15-16-24-12-6-14-26-22-10-4-8-20(2)18-22/h3-4,7-10,17-18,23-26H,5-6,11-16H2,1-2H3.
What are the key properties of N-[2-[3-(3-methylanilino)propylamino]ethyl]-N'-(3-methylphenyl)propane-1,3-diamine?
N-[2-[3-(3-methylanilino)propylamino]ethyl]-N'-(3-methylphenyl)propane-1,3-diamine has a molecular weight of 354.54 g/mol, XLogP of 3.79, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3-methylanilino)propylamino]ethyl]-N'-(3-methylphenyl)propane-1,3-diamine is sourced from PubChem (CID 56650104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).