bis[3-(4-amino-2-methylanilino)propyl]-ethyl-methylazanium

C23H38N5+ — CID 89397376

IUPACbis[3-(4-amino-2-methylanilino)propyl]-ethyl-methylazanium
SMILESCC[N+](C)(CCCNc1ccc(N)cc1C)CCCNc1ccc(N)cc1C
InChIInChI=1S/C23H38N5/c1-5-28(4,14-6-12-26-22-10-8-20(24)16-18(22)2)15-7-13-27-23-11-9-21(25)17-19(23)3/h8-11,16-17,26-27H,5-7,12-15,24-25H2,1-4H3/q+1
InChIKeyUKBQOQPQJQVSLB-UHFFFAOYSA-N
MW384.59 g/mol
LogP4.24
Rot. Bonds11

About bis[3-(4-amino-2-methylanilino)propyl]-ethyl-methylazanium

bis[3-(4-amino-2-methylanilino)propyl]-ethyl-methylazanium (PubChem CID 89397376) has the molecular formula C23H38N5+ and a molecular weight of 384.59 g/mol. Its IUPAC name is bis[3-(4-amino-2-methylanilino)propyl]-ethyl-methylazanium.

Molecular Properties

Compound Namebis[3-(4-amino-2-methylanilino)propyl]-ethyl-methylazanium
PubChem CID89397376
Molecular FormulaC23H38N5+
Molecular Weight384.59 g/mol
Exact Mass384.31
IUPAC Namebis[3-(4-amino-2-methylanilino)propyl]-ethyl-methylazanium
SMILESCC[N+](C)(CCCNc1ccc(N)cc1C)CCCNc1ccc(N)cc1C
InChIInChI=1S/C23H38N5/c1-5-28(4,14-6-12-26-22-10-8-20(24)16-18(22)2)15-7-13-27-23-11-9-21(25)17-19(23)3/h8-11,16-17,26-27H,5-7,12-15,24-25H2,1-4H3/q+1
InChIKeyUKBQOQPQJQVSLB-UHFFFAOYSA-N
XLogP4.24
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.59
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-N-(6-methoxyhexyl)-2-methylbenzene-1,4-diamine
CID 58596116
ethyl 4-(4-amino-2-methylanilino)butanoate
CID 58596159
2-(4-amino-2-methylanilino)ethanol;hydrate
CID 70505046
tris[3-(4-aminoanilino)propyl]-methylazanium
CID 163610108
3-(4-amino-2-methylanilino)propanoate
CID 23104650
1-N-[3-(2-ethylhexoxy)propyl]-2-methylbenzene-1,4-diamine
CID 58596128
1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;tetrahydrochloride
CID 69433542
2-methyl-1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzene-1,4-diamine
CID 62041099
2-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride
CID 87840635
1-N-butyl-2-chlorobenzene-1,4-diamine
CID 20565180
2-(2,4-diaminoanilino)ethyl-trimethylazanium
CID 90023471
bis[3-[4-(dimethylamino)-2-nitroanilino]propyl]-ethyl-methylazanium
CID 154351968

Frequently Asked Questions

What is the IUPAC name of bis[3-(4-amino-2-methylanilino)propyl]-ethyl-methylazanium?
The IUPAC name of bis[3-(4-amino-2-methylanilino)propyl]-ethyl-methylazanium (CID 89397376) is bis[3-(4-amino-2-methylanilino)propyl]-ethyl-methylazanium.
What is the SMILES notation for bis[3-(4-amino-2-methylanilino)propyl]-ethyl-methylazanium?
The canonical SMILES for bis[3-(4-amino-2-methylanilino)propyl]-ethyl-methylazanium is CC[N+](C)(CCCNc1ccc(N)cc1C)CCCNc1ccc(N)cc1C.
What is the InChIKey of bis[3-(4-amino-2-methylanilino)propyl]-ethyl-methylazanium?
The InChIKey is UKBQOQPQJQVSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N5/c1-5-28(4,14-6-12-26-22-10-8-20(24)16-18(22)2)15-7-13-27-23-11-9-21(25)17-19(23)3/h8-11,16-17,26-27H,5-7,12-15,24-25H2,1-4H3/q+1.
What are the key properties of bis[3-(4-amino-2-methylanilino)propyl]-ethyl-methylazanium?
bis[3-(4-amino-2-methylanilino)propyl]-ethyl-methylazanium has a molecular weight of 384.59 g/mol, XLogP of 4.24, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(4-amino-2-methylanilino)propyl]-ethyl-methylazanium is sourced from PubChem (CID 89397376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).