5-[4-(3-amino-4-methylphenyl)buta-1,3-diynyl]-2-methylaniline

C18H16N2 — CID 139881243

IUPAC5-[4-(3-amino-4-methylphenyl)buta-1,3-diynyl]-2-methylaniline
SMILESCc1ccc(C#CC#Cc2ccc(C)c(N)c2)cc1N
InChIInChI=1S/C18H16N2/c1-13-7-9-15(11-17(13)19)5-3-4-6-16-10-8-14(2)18(20)12-16/h7-12H,19-20H2,1-2H3
InChIKeyWMJYAZQYXUXKFE-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.87
Rot. Bonds

About 5-[4-(3-amino-4-methylphenyl)buta-1,3-diynyl]-2-methylaniline

5-[4-(3-amino-4-methylphenyl)buta-1,3-diynyl]-2-methylaniline (PubChem CID 139881243) has the molecular formula C18H16N2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 5-[4-(3-amino-4-methylphenyl)buta-1,3-diynyl]-2-methylaniline.

Molecular Properties

Compound Name5-[4-(3-amino-4-methylphenyl)buta-1,3-diynyl]-2-methylaniline
PubChem CID139881243
Molecular FormulaC18H16N2
Molecular Weight260.34 g/mol
Exact Mass260.13
IUPAC Name5-[4-(3-amino-4-methylphenyl)buta-1,3-diynyl]-2-methylaniline
SMILESCc1ccc(C#CC#Cc2ccc(C)c(N)c2)cc1N
InChIInChI=1S/C18H16N2/c1-13-7-9-15(11-17(13)19)5-3-4-6-16-10-8-14(2)18(20)12-16/h7-12H,19-20H2,1-2H3
InChIKeyWMJYAZQYXUXKFE-UHFFFAOYSA-N
XLogP2.87
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-methylbenzonitrile;ethane
CID 145234513
4-methylbenzene-1,3-diamine
CID 159171817
4-prop-1-ynylbenzene-1,2-diamine
CID 129073415
4-[4-(4-carboxy-3-methylphenyl)buta-1,3-diynyl]-2-methylbenzoic acid
CID 19870017
4-(3-amino-4-methylanilino)benzonitrile
CID 62911619
2-methyl-5-trimethylstannylaniline
CID 22173530
5-tert-butyl-2-methylaniline
CID 13089979
2-methyl-5-methylsulfanylaniline
CID 62911126
1-methyl-3-[6-(3-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986459
5-(4-aminophenyl)-2-methylaniline
CID 68788638
(R)-(3-amino-4-methylphenyl)-(3,4-dimethylphenyl)methanol
CID 100804028
5-(4,6-dimethyl-1,3,5-triazin-2-yl)-2-methylaniline
CID 82471138

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-amino-4-methylphenyl)buta-1,3-diynyl]-2-methylaniline?
The IUPAC name of 5-[4-(3-amino-4-methylphenyl)buta-1,3-diynyl]-2-methylaniline (CID 139881243) is 5-[4-(3-amino-4-methylphenyl)buta-1,3-diynyl]-2-methylaniline.
What is the SMILES notation for 5-[4-(3-amino-4-methylphenyl)buta-1,3-diynyl]-2-methylaniline?
The canonical SMILES for 5-[4-(3-amino-4-methylphenyl)buta-1,3-diynyl]-2-methylaniline is Cc1ccc(C#CC#Cc2ccc(C)c(N)c2)cc1N.
What is the InChIKey of 5-[4-(3-amino-4-methylphenyl)buta-1,3-diynyl]-2-methylaniline?
The InChIKey is WMJYAZQYXUXKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2/c1-13-7-9-15(11-17(13)19)5-3-4-6-16-10-8-14(2)18(20)12-16/h7-12H,19-20H2,1-2H3.
What are the key properties of 5-[4-(3-amino-4-methylphenyl)buta-1,3-diynyl]-2-methylaniline?
5-[4-(3-amino-4-methylphenyl)buta-1,3-diynyl]-2-methylaniline has a molecular weight of 260.34 g/mol, XLogP of 2.87, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-amino-4-methylphenyl)buta-1,3-diynyl]-2-methylaniline is sourced from PubChem (CID 139881243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).