4-[4-(4-amino-3-methylphenyl)-1,4,7-triazonan-1-yl]-2-methylaniline

C20H29N5 — CID 23103839

IUPAC4-[4-(4-amino-3-methylphenyl)-1,4,7-triazonan-1-yl]-2-methylaniline
SMILESCc1cc(N2CCNCCN(c3ccc(N)c(C)c3)CC2)ccc1N
InChIInChI=1S/C20H29N5/c1-15-13-17(3-5-19(15)21)24-9-7-23-8-10-25(12-11-24)18-4-6-20(22)16(2)14-18/h3-6,13-14,23H,7-12,21-22H2,1-2H3
InChIKeyRCCMMRAJJFNDHO-UHFFFAOYSA-N
MW339.49 g/mol
LogP2.38
Rot. Bonds2

About 4-[4-(4-amino-3-methylphenyl)-1,4,7-triazonan-1-yl]-2-methylaniline

4-[4-(4-amino-3-methylphenyl)-1,4,7-triazonan-1-yl]-2-methylaniline (PubChem CID 23103839) has the molecular formula C20H29N5 and a molecular weight of 339.49 g/mol. Its IUPAC name is 4-[4-(4-amino-3-methylphenyl)-1,4,7-triazonan-1-yl]-2-methylaniline.

Molecular Properties

Compound Name4-[4-(4-amino-3-methylphenyl)-1,4,7-triazonan-1-yl]-2-methylaniline
PubChem CID23103839
Molecular FormulaC20H29N5
Molecular Weight339.49 g/mol
Exact Mass339.24
IUPAC Name4-[4-(4-amino-3-methylphenyl)-1,4,7-triazonan-1-yl]-2-methylaniline
SMILESCc1cc(N2CCNCCN(c3ccc(N)c(C)c3)CC2)ccc1N
InChIInChI=1S/C20H29N5/c1-15-13-17(3-5-19(15)21)24-9-7-23-8-10-25(12-11-24)18-4-6-20(22)16(2)14-18/h3-6,13-14,23H,7-12,21-22H2,1-2H3
InChIKeyRCCMMRAJJFNDHO-UHFFFAOYSA-N
XLogP2.38
TPSA70.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethylphenyl)piperazine;hydrochloride
CID 56766536
2-methyl-4-pyrrolidin-1-ylaniline;dihydrochloride
CID 47002820
1-(4-bromo-3-methylphenyl)piperazine;hydrochloride
CID 21071017
4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylaniline
CID 43436332
1-(2-amino-5-piperazin-1-ylphenyl)ethanone
CID 104612700
1-(4-amino-3-methylphenyl)piperidin-4-one
CID 58962442
CID 174496529
CID 174496529
2-methylpyrrolidine;2-methyl-4-pyrrolidin-1-ylaniline
CID 143794435
2,4-dimethyl-5-piperazin-1-ylaniline
CID 4738791
N,N,2-trimethyl-5-piperazin-1-ylaniline
CID 115378435
2-methylsulfonyl-5-piperazin-1-ylaniline
CID 86607660
1-(4-amino-3-methylphenyl)azepan-4-ol
CID 23103827

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-3-methylphenyl)-1,4,7-triazonan-1-yl]-2-methylaniline?
The IUPAC name of 4-[4-(4-amino-3-methylphenyl)-1,4,7-triazonan-1-yl]-2-methylaniline (CID 23103839) is 4-[4-(4-amino-3-methylphenyl)-1,4,7-triazonan-1-yl]-2-methylaniline.
What is the SMILES notation for 4-[4-(4-amino-3-methylphenyl)-1,4,7-triazonan-1-yl]-2-methylaniline?
The canonical SMILES for 4-[4-(4-amino-3-methylphenyl)-1,4,7-triazonan-1-yl]-2-methylaniline is Cc1cc(N2CCNCCN(c3ccc(N)c(C)c3)CC2)ccc1N.
What is the InChIKey of 4-[4-(4-amino-3-methylphenyl)-1,4,7-triazonan-1-yl]-2-methylaniline?
The InChIKey is RCCMMRAJJFNDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5/c1-15-13-17(3-5-19(15)21)24-9-7-23-8-10-25(12-11-24)18-4-6-20(22)16(2)14-18/h3-6,13-14,23H,7-12,21-22H2,1-2H3.
What are the key properties of 4-[4-(4-amino-3-methylphenyl)-1,4,7-triazonan-1-yl]-2-methylaniline?
4-[4-(4-amino-3-methylphenyl)-1,4,7-triazonan-1-yl]-2-methylaniline has a molecular weight of 339.49 g/mol, XLogP of 2.38, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-amino-3-methylphenyl)-1,4,7-triazonan-1-yl]-2-methylaniline is sourced from PubChem (CID 23103839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).