3-(3,4-dimethylphenyl)-N-methylprop-2-yn-1-amine

C12H15N — CID 114497818

IUPAC3-(3,4-dimethylphenyl)-N-methylprop-2-yn-1-amine
SMILESCNCC#Cc1ccc(C)c(C)c1
InChIInChI=1S/C12H15N/c1-10-6-7-12(9-11(10)2)5-4-8-13-3/h6-7,9,13H,8H2,1-3H3
InChIKeyCIVPGJITQMFTRN-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.87
Rot. Bonds1

About 3-(3,4-dimethylphenyl)-N-methylprop-2-yn-1-amine

3-(3,4-dimethylphenyl)-N-methylprop-2-yn-1-amine (PubChem CID 114497818) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-N-methylprop-2-yn-1-amine.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-N-methylprop-2-yn-1-amine
PubChem CID114497818
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name3-(3,4-dimethylphenyl)-N-methylprop-2-yn-1-amine
SMILESCNCC#Cc1ccc(C)c(C)c1
InChIInChI=1S/C12H15N/c1-10-6-7-12(9-11(10)2)5-4-8-13-3/h6-7,9,13H,8H2,1-3H3
InChIKeyCIVPGJITQMFTRN-UHFFFAOYSA-N
XLogP1.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.87
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

4-hept-1-ynyl-1,2-dimethylbenzene
CID 146003285
3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylprop-2-yn-1-amine
CID 107289500
N-methyl-3-(4-propan-2-ylphenyl)prop-2-yn-1-amine
CID 114497839
N-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine
CID 170464790
4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870
4-(4-chlorobut-1-ynyl)-2-methylaniline
CID 170467501
3-(3-cyclopropyloxyphenyl)-N-methylprop-2-yn-1-amine
CID 114522393
4-(3-bromoprop-1-ynyl)-1-chloro-2-methylbenzene
CID 130055683
1,2-dimethyl-4-[2-(4-phenylphenyl)ethynyl]benzene
CID 143505044
5-[3-(methylamino)prop-1-ynyl]pyridine-3-carbonitrile
CID 114497950
2-chloro-1-methyl-4-pent-1-ynylbenzene
CID 130055675
3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-N-methylprop-2-yn-1-amine?
The IUPAC name of 3-(3,4-dimethylphenyl)-N-methylprop-2-yn-1-amine (CID 114497818) is 3-(3,4-dimethylphenyl)-N-methylprop-2-yn-1-amine.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-N-methylprop-2-yn-1-amine?
The canonical SMILES for 3-(3,4-dimethylphenyl)-N-methylprop-2-yn-1-amine is CNCC#Cc1ccc(C)c(C)c1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-N-methylprop-2-yn-1-amine?
The InChIKey is CIVPGJITQMFTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-10-6-7-12(9-11(10)2)5-4-8-13-3/h6-7,9,13H,8H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-N-methylprop-2-yn-1-amine?
3-(3,4-dimethylphenyl)-N-methylprop-2-yn-1-amine has a molecular weight of 173.26 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-N-methylprop-2-yn-1-amine is sourced from PubChem (CID 114497818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).