N'-[4-[[4-(3-aminopropylamino)-3-methylphenyl]methyl]-2-methylphenyl]propane-1,3-diamine

C21H32N4 — CID 124926554

IUPACN'-[4-[[4-(3-aminopropylamino)-3-methylphenyl]methyl]-2-methylphenyl]propane-1,3-diamine
SMILESCc1cc(Cc2ccc(NCCCN)c(C)c2)ccc1NCCCN
InChIInChI=1S/C21H32N4/c1-16-13-18(5-7-20(16)24-11-3-9-22)15-19-6-8-21(17(2)14-19)25-12-4-10-23/h5-8,13-14,24-25H,3-4,9-12,15,22-23H2,1-2H3
InChIKeyJRZJBAGFJNMECY-UHFFFAOYSA-N
MW340.52 g/mol
LogP3.42
Rot. Bonds10

About N'-[4-[[4-(3-aminopropylamino)-3-methylphenyl]methyl]-2-methylphenyl]propane-1,3-diamine

N'-[4-[[4-(3-aminopropylamino)-3-methylphenyl]methyl]-2-methylphenyl]propane-1,3-diamine (PubChem CID 124926554) has the molecular formula C21H32N4 and a molecular weight of 340.52 g/mol. Its IUPAC name is N'-[4-[[4-(3-aminopropylamino)-3-methylphenyl]methyl]-2-methylphenyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-[[4-(3-aminopropylamino)-3-methylphenyl]methyl]-2-methylphenyl]propane-1,3-diamine
PubChem CID124926554
Molecular FormulaC21H32N4
Molecular Weight340.52 g/mol
Exact Mass340.26
IUPAC NameN'-[4-[[4-(3-aminopropylamino)-3-methylphenyl]methyl]-2-methylphenyl]propane-1,3-diamine
SMILESCc1cc(Cc2ccc(NCCCN)c(C)c2)ccc1NCCCN
InChIInChI=1S/C21H32N4/c1-16-13-18(5-7-20(16)24-11-3-9-22)15-19-6-8-21(17(2)14-19)25-12-4-10-23/h5-8,13-14,24-25H,3-4,9-12,15,22-23H2,1-2H3
InChIKeyJRZJBAGFJNMECY-UHFFFAOYSA-N
XLogP3.42
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.52
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-(4-chloro-2-methylphenyl)-N-methylpropane-1,3-diamine
CID 18324833
N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
CID 66878768
4-bromo-N-(3-fluoropropyl)-2-methylaniline
CID 81105381
N'-(4-methyl-3-pyridinyl)propane-1,3-diamine
CID 66273701
4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline;azane
CID 155059275
4-(3,4-dimethylphenyl)butan-1-amine
CID 19797655
(4-hydrazinyl-3-methylphenyl)methanamine
CID 155688664
3-(4-tert-butyl-2-methylanilino)propane-1-thiol
CID 115224636
N'-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,3-diamine
CID 98784035
2-methyl-N-octyl-4-[2-(4-pentylcyclohexyl)ethyl]aniline
CID 19008306
4-chloro-2-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 114255842
N'-(2,3-dimethylphenyl)pentane-1,5-diamine
CID 129283902

Frequently Asked Questions

What is the IUPAC name of N'-[4-[[4-(3-aminopropylamino)-3-methylphenyl]methyl]-2-methylphenyl]propane-1,3-diamine?
The IUPAC name of N'-[4-[[4-(3-aminopropylamino)-3-methylphenyl]methyl]-2-methylphenyl]propane-1,3-diamine (CID 124926554) is N'-[4-[[4-(3-aminopropylamino)-3-methylphenyl]methyl]-2-methylphenyl]propane-1,3-diamine.
What is the SMILES notation for N'-[4-[[4-(3-aminopropylamino)-3-methylphenyl]methyl]-2-methylphenyl]propane-1,3-diamine?
The canonical SMILES for N'-[4-[[4-(3-aminopropylamino)-3-methylphenyl]methyl]-2-methylphenyl]propane-1,3-diamine is Cc1cc(Cc2ccc(NCCCN)c(C)c2)ccc1NCCCN.
What is the InChIKey of N'-[4-[[4-(3-aminopropylamino)-3-methylphenyl]methyl]-2-methylphenyl]propane-1,3-diamine?
The InChIKey is JRZJBAGFJNMECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4/c1-16-13-18(5-7-20(16)24-11-3-9-22)15-19-6-8-21(17(2)14-19)25-12-4-10-23/h5-8,13-14,24-25H,3-4,9-12,15,22-23H2,1-2H3.
What are the key properties of N'-[4-[[4-(3-aminopropylamino)-3-methylphenyl]methyl]-2-methylphenyl]propane-1,3-diamine?
N'-[4-[[4-(3-aminopropylamino)-3-methylphenyl]methyl]-2-methylphenyl]propane-1,3-diamine has a molecular weight of 340.52 g/mol, XLogP of 3.42, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[4-(3-aminopropylamino)-3-methylphenyl]methyl]-2-methylphenyl]propane-1,3-diamine is sourced from PubChem (CID 124926554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).