1-N,2-N,4-N-tris(2-methylphenyl)butane-1,2,4-triamine

C25H31N3 — CID 57204842

IUPAC1-N,2-N,4-N-tris(2-methylphenyl)butane-1,2,4-triamine
SMILESCc1ccccc1NCCC(CNc1ccccc1C)Nc1ccccc1C
InChIInChI=1S/C25H31N3/c1-19-10-4-7-13-23(19)26-17-16-22(28-25-15-9-6-12-21(25)3)18-27-24-14-8-5-11-20(24)2/h4-15,22,26-28H,16-18H2,1-3H3
InChIKeyMPJFHAIOCRBFGN-UHFFFAOYSA-N
MW373.54 g/mol
LogP6.01
Rot. Bonds9

About 1-N,2-N,4-N-tris(2-methylphenyl)butane-1,2,4-triamine

1-N,2-N,4-N-tris(2-methylphenyl)butane-1,2,4-triamine (PubChem CID 57204842) has the molecular formula C25H31N3 and a molecular weight of 373.54 g/mol. Its IUPAC name is 1-N,2-N,4-N-tris(2-methylphenyl)butane-1,2,4-triamine.

Molecular Properties

Compound Name1-N,2-N,4-N-tris(2-methylphenyl)butane-1,2,4-triamine
PubChem CID57204842
Molecular FormulaC25H31N3
Molecular Weight373.54 g/mol
Exact Mass373.25
IUPAC Name1-N,2-N,4-N-tris(2-methylphenyl)butane-1,2,4-triamine
SMILESCc1ccccc1NCCC(CNc1ccccc1C)Nc1ccccc1C
InChIInChI=1S/C25H31N3/c1-19-10-4-7-13-23(19)26-17-16-22(28-25-15-9-6-12-21(25)3)18-27-24-14-8-5-11-20(24)2/h4-15,22,26-28H,16-18H2,1-3H3
InChIKeyMPJFHAIOCRBFGN-UHFFFAOYSA-N
XLogP6.01
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-bromobutyl)-2-methylaniline
CID 90819159
4-(2-methylanilino)butan-2-ol
CID 112693026
N-(2-ethylbutyl)-2-methylaniline
CID 29290197
2-(2-methylanilino)pentan-1-ol
CID 61045510
1-N-(2-methylphenyl)butane-1,2-diamine
CID 19374458
3-(2-methylanilino)propan-1-ol
CID 18005925
2-(2-methylanilino)acetonitrile
CID 28018
N',N'-diamino-N-(2-methylphenyl)ethane-1,2-diamine
CID 141424845
2-methyl-N-(5-methylhexan-2-yl)aniline
CID 43095435
2-methyl-N-(3-methyl-2-phenylbutyl)aniline
CID 107875833
(1S)-1-(4-methoxyphenyl)-3-(2-methylanilino)propan-1-ol
CID 94281332
CID 175798397
CID 175798397

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N,4-N-tris(2-methylphenyl)butane-1,2,4-triamine?
The IUPAC name of 1-N,2-N,4-N-tris(2-methylphenyl)butane-1,2,4-triamine (CID 57204842) is 1-N,2-N,4-N-tris(2-methylphenyl)butane-1,2,4-triamine.
What is the SMILES notation for 1-N,2-N,4-N-tris(2-methylphenyl)butane-1,2,4-triamine?
The canonical SMILES for 1-N,2-N,4-N-tris(2-methylphenyl)butane-1,2,4-triamine is Cc1ccccc1NCCC(CNc1ccccc1C)Nc1ccccc1C.
What is the InChIKey of 1-N,2-N,4-N-tris(2-methylphenyl)butane-1,2,4-triamine?
The InChIKey is MPJFHAIOCRBFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3/c1-19-10-4-7-13-23(19)26-17-16-22(28-25-15-9-6-12-21(25)3)18-27-24-14-8-5-11-20(24)2/h4-15,22,26-28H,16-18H2,1-3H3.
What are the key properties of 1-N,2-N,4-N-tris(2-methylphenyl)butane-1,2,4-triamine?
1-N,2-N,4-N-tris(2-methylphenyl)butane-1,2,4-triamine has a molecular weight of 373.54 g/mol, XLogP of 6.01, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N,4-N-tris(2-methylphenyl)butane-1,2,4-triamine is sourced from PubChem (CID 57204842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).