3-(2,4,6-trimethylphenyl)prop-2-yn-1-amine

C12H15N — CID 60800986

IUPAC3-(2,4,6-trimethylphenyl)prop-2-yn-1-amine
SMILESCc1cc(C)c(C#CCN)c(C)c1
InChIInChI=1S/C12H15N/c1-9-7-10(2)12(5-4-6-13)11(3)8-9/h7-8H,6,13H2,1-3H3
InChIKeyVXWBVMJBIAPZKK-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.92
Rot. Bonds

About 3-(2,4,6-trimethylphenyl)prop-2-yn-1-amine

3-(2,4,6-trimethylphenyl)prop-2-yn-1-amine (PubChem CID 60800986) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 3-(2,4,6-trimethylphenyl)prop-2-yn-1-amine.

Molecular Properties

Compound Name3-(2,4,6-trimethylphenyl)prop-2-yn-1-amine
PubChem CID60800986
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name3-(2,4,6-trimethylphenyl)prop-2-yn-1-amine
SMILESCc1cc(C)c(C#CCN)c(C)c1
InChIInChI=1S/C12H15N/c1-9-7-10(2)12(5-4-6-13)11(3)8-9/h7-8H,6,13H2,1-3H3
InChIKeyVXWBVMJBIAPZKK-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
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

3-(2-fluoro-4,6-dimethylphenyl)-N-methylprop-2-yn-1-amine
CID 106882145
1-[4-(2,4,6-trimethylphenyl)but-3-ynyl]pyrrolidine-2,5-dione
CID 67749593
3-(2,6-dimethyl-4-pyridinyl)prop-2-yn-1-amine
CID 130507657
5-(3-aminoprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60846015
3-(3-bromo-2,6-difluorophenyl)prop-2-yn-1-amine
CID 106943181
4-phenyl-1-[3-(2,4,6-trimethylphenyl)prop-2-ynoxy]but-3-yn-2-one
CID 71423520
4-(3-aminoprop-1-ynyl)-N-(2,4-dimethylphenyl)benzamide
CID 60821609
3-[2-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 61030126
1,2,4,5-tetrafluoro-3-[2-(4-methylphenyl)ethynyl]-6-[2-(2,4,6-trimethylphenyl)ethynyl]benzene
CID 21359675
2,4-diamino-1-(2,4,6-trimethylphenyl)butan-1-ol
CID 83928218
4-[8-(4-amino-2,6-dimethylphenyl)octa-1,3,5,7-tetraynyl]-3,5-dimethylaniline
CID 122214140
(E)-3-(2,4,6-trimethylphenyl)but-2-en-1-amine
CID 83530633

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-trimethylphenyl)prop-2-yn-1-amine?
The IUPAC name of 3-(2,4,6-trimethylphenyl)prop-2-yn-1-amine (CID 60800986) is 3-(2,4,6-trimethylphenyl)prop-2-yn-1-amine.
What is the SMILES notation for 3-(2,4,6-trimethylphenyl)prop-2-yn-1-amine?
The canonical SMILES for 3-(2,4,6-trimethylphenyl)prop-2-yn-1-amine is Cc1cc(C)c(C#CCN)c(C)c1.
What is the InChIKey of 3-(2,4,6-trimethylphenyl)prop-2-yn-1-amine?
The InChIKey is VXWBVMJBIAPZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-9-7-10(2)12(5-4-6-13)11(3)8-9/h7-8H,6,13H2,1-3H3.
What are the key properties of 3-(2,4,6-trimethylphenyl)prop-2-yn-1-amine?
3-(2,4,6-trimethylphenyl)prop-2-yn-1-amine has a molecular weight of 173.26 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-trimethylphenyl)prop-2-yn-1-amine is sourced from PubChem (CID 60800986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).