2-methyl-4-(3-methylphenyl)but-3-yn-2-amine

C12H15N — CID 63997683

IUPAC2-methyl-4-(3-methylphenyl)but-3-yn-2-amine
SMILESCc1cccc(C#CC(C)(C)N)c1
InChIInChI=1S/C12H15N/c1-10-5-4-6-11(9-10)7-8-12(2,3)13/h4-6,9H,13H2,1-3H3
InChIKeyWLKTVEHQQVLNIQ-UHFFFAOYSA-N
MW173.26 g/mol
LogP2.08
Rot. Bonds

About 2-methyl-4-(3-methylphenyl)but-3-yn-2-amine

2-methyl-4-(3-methylphenyl)but-3-yn-2-amine (PubChem CID 63997683) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 2-methyl-4-(3-methylphenyl)but-3-yn-2-amine.

Molecular Properties

Compound Name2-methyl-4-(3-methylphenyl)but-3-yn-2-amine
PubChem CID63997683
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name2-methyl-4-(3-methylphenyl)but-3-yn-2-amine
SMILESCc1cccc(C#CC(C)(C)N)c1
InChIInChI=1S/C12H15N/c1-10-5-4-6-11(9-10)7-8-12(2,3)13/h4-6,9H,13H2,1-3H3
InChIKeyWLKTVEHQQVLNIQ-UHFFFAOYSA-N
XLogP2.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylphenyl)ethynamine
CID 139714953
bis[2-methyl-4-(3-methylphenyl)but-3-yn-2-yl] carbonate
CID 175106539
1-methyl-3-[6-(3-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986459
ethane;1-methoxy-2-methyl-4-(3-methylphenyl)but-3-yn-2-ol
CID 156800255
ethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene
CID 145152115
ethane;2-methyl-4-(5-methyl-3-pyridinyl)but-3-yn-2-amine
CID 145473104
4-(3,4-difluorophenyl)-2-methylbut-3-yn-2-amine
CID 63997889
1-methoxy-4-(methoxymethyl)-2-methyl-6-(3-methylphenyl)hex-5-yne-2,4-diol
CID 167219180
4-methyl-1-(3-methylphenyl)pent-1-yn-3-amine
CID 126974044
3-(3-methylphenyl)prop-2-yne-1-thiol
CID 169485951
5-tert-butyl-2-chloro-3-[2-(3-methylphenyl)ethynyl]thiophene
CID 153398149
1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene
CID 70506161

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methylphenyl)but-3-yn-2-amine?
The IUPAC name of 2-methyl-4-(3-methylphenyl)but-3-yn-2-amine (CID 63997683) is 2-methyl-4-(3-methylphenyl)but-3-yn-2-amine.
What is the SMILES notation for 2-methyl-4-(3-methylphenyl)but-3-yn-2-amine?
The canonical SMILES for 2-methyl-4-(3-methylphenyl)but-3-yn-2-amine is Cc1cccc(C#CC(C)(C)N)c1.
What is the InChIKey of 2-methyl-4-(3-methylphenyl)but-3-yn-2-amine?
The InChIKey is WLKTVEHQQVLNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-10-5-4-6-11(9-10)7-8-12(2,3)13/h4-6,9H,13H2,1-3H3.
What are the key properties of 2-methyl-4-(3-methylphenyl)but-3-yn-2-amine?
2-methyl-4-(3-methylphenyl)but-3-yn-2-amine has a molecular weight of 173.26 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methylphenyl)but-3-yn-2-amine is sourced from PubChem (CID 63997683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).