3-(4-amino-3-methylanilino)propyl-methyl-propylazanium;2-methyl-4-N-propylbenzene-1,4-diamine

C24H42N5+ — CID 144516192

IUPAC3-(4-amino-3-methylanilino)propyl-methyl-propylazanium;2-methyl-4-N-propylbenzene-1,4-diamine
SMILESCCCNc1ccc(N)c(C)c1.CCC[NH+](C)CCCNc1ccc(N)c(C)c1
InChIInChI=1S/C14H25N3.C10H16N2/c1-4-9-17(3)10-5-8-16-13-6-7-14(15)12(2)11-13;1-3-6-12-9-4-5-10(11)8(2)7-9/h6-7,11,16H,4-5,8-10,15H2,1-3H3;4-5,7,12H,3,6,11H2,1-2H3/p+1
InChIKeyRLBGYOPVCPZJBL-UHFFFAOYSA-O
MW400.64 g/mol
LogP3.70
Rot. Bonds10

About 3-(4-amino-3-methylanilino)propyl-methyl-propylazanium;2-methyl-4-N-propylbenzene-1,4-diamine

3-(4-amino-3-methylanilino)propyl-methyl-propylazanium;2-methyl-4-N-propylbenzene-1,4-diamine (PubChem CID 144516192) has the molecular formula C24H42N5+ and a molecular weight of 400.64 g/mol. Its IUPAC name is 3-(4-amino-3-methylanilino)propyl-methyl-propylazanium;2-methyl-4-N-propylbenzene-1,4-diamine.

Molecular Properties

Compound Name3-(4-amino-3-methylanilino)propyl-methyl-propylazanium;2-methyl-4-N-propylbenzene-1,4-diamine
PubChem CID144516192
Molecular FormulaC24H42N5+
Molecular Weight400.64 g/mol
Exact Mass400.34
IUPAC Name3-(4-amino-3-methylanilino)propyl-methyl-propylazanium;2-methyl-4-N-propylbenzene-1,4-diamine
SMILESCCCNc1ccc(N)c(C)c1.CCC[NH+](C)CCCNc1ccc(N)c(C)c1
InChIInChI=1S/C14H25N3.C10H16N2/c1-4-9-17(3)10-5-8-16-13-6-7-14(15)12(2)11-13;1-3-6-12-9-4-5-10(11)8(2)7-9/h6-7,11,16H,4-5,8-10,15H2,1-3H3;4-5,7,12H,3,6,11H2,1-2H3/p+1
InChIKeyRLBGYOPVCPZJBL-UHFFFAOYSA-O
XLogP3.70
TPSA80.54 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.64
LogP ≤ 53.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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-N-[3-(4-amino-3-methylanilino)propyl]-2-methylbenzene-1,4-diamine
CID 58611253
2-methyl-4-N-[6-(methylamino)hexyl]benzene-1,4-diamine
CID 163790181
bis[3-(4-amino-3-methylanilino)propyl]-methyl-propylazanium;carbanide
CID 157300154
4-N-[2-[2-(4-amino-3-methylanilino)ethylamino]ethyl]-2-methylbenzene-1,4-diamine
CID 69450838
2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine
CID 63004629
2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
CID 54931234
2-chloro-4-N-propylbenzene-1,4-diamine
CID 144516176
4-bromo-N-hexyl-3-methylaniline
CID 28877172
4-(aminomethyl)-3-methyl-N-propylaniline
CID 81273118
2-methyl-4-N-(3-methylpentyl)benzene-1,4-diamine
CID 57089963
3-bromo-4-fluoro-N-propylaniline
CID 104776158
N-heptyl-3,4-dimethylaniline
CID 43129292

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-methylanilino)propyl-methyl-propylazanium;2-methyl-4-N-propylbenzene-1,4-diamine?
The IUPAC name of 3-(4-amino-3-methylanilino)propyl-methyl-propylazanium;2-methyl-4-N-propylbenzene-1,4-diamine (CID 144516192) is 3-(4-amino-3-methylanilino)propyl-methyl-propylazanium;2-methyl-4-N-propylbenzene-1,4-diamine.
What is the SMILES notation for 3-(4-amino-3-methylanilino)propyl-methyl-propylazanium;2-methyl-4-N-propylbenzene-1,4-diamine?
The canonical SMILES for 3-(4-amino-3-methylanilino)propyl-methyl-propylazanium;2-methyl-4-N-propylbenzene-1,4-diamine is CCCNc1ccc(N)c(C)c1.CCC[NH+](C)CCCNc1ccc(N)c(C)c1.
What is the InChIKey of 3-(4-amino-3-methylanilino)propyl-methyl-propylazanium;2-methyl-4-N-propylbenzene-1,4-diamine?
The InChIKey is RLBGYOPVCPZJBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H25N3.C10H16N2/c1-4-9-17(3)10-5-8-16-13-6-7-14(15)12(2)11-13;1-3-6-12-9-4-5-10(11)8(2)7-9/h6-7,11,16H,4-5,8-10,15H2,1-3H3;4-5,7,12H,3,6,11H2,1-2H3/p+1.
What are the key properties of 3-(4-amino-3-methylanilino)propyl-methyl-propylazanium;2-methyl-4-N-propylbenzene-1,4-diamine?
3-(4-amino-3-methylanilino)propyl-methyl-propylazanium;2-methyl-4-N-propylbenzene-1,4-diamine has a molecular weight of 400.64 g/mol, XLogP of 3.70, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-methylanilino)propyl-methyl-propylazanium;2-methyl-4-N-propylbenzene-1,4-diamine is sourced from PubChem (CID 144516192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).