N-[1-(2,3-dimethylphenyl)ethyl]prop-2-yn-1-amine

C13H17N — CID 115706898

IUPACN-[1-(2,3-dimethylphenyl)ethyl]prop-2-yn-1-amine
SMILESC#CCNC(C)c1cccc(C)c1C
InChIInChI=1S/C13H17N/c1-5-9-14-12(4)13-8-6-7-10(2)11(13)3/h1,6-8,12,14H,9H2,2-4H3
InChIKeyKABCDDHQBYKTEX-UHFFFAOYSA-N
MW187.29 g/mol
LogP2.59
Rot. Bonds3

About N-[1-(2,3-dimethylphenyl)ethyl]prop-2-yn-1-amine

N-[1-(2,3-dimethylphenyl)ethyl]prop-2-yn-1-amine (PubChem CID 115706898) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is N-[1-(2,3-dimethylphenyl)ethyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[1-(2,3-dimethylphenyl)ethyl]prop-2-yn-1-amine
PubChem CID115706898
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC NameN-[1-(2,3-dimethylphenyl)ethyl]prop-2-yn-1-amine
SMILESC#CCNC(C)c1cccc(C)c1C
InChIInChI=1S/C13H17N/c1-5-9-14-12(4)13-8-6-7-10(2)11(13)3/h1,6-8,12,14H,9H2,2-4H3
InChIKeyKABCDDHQBYKTEX-UHFFFAOYSA-N
XLogP2.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dimethylphenyl)ethyl]prop-2-yn-1-amine?
The IUPAC name of N-[1-(2,3-dimethylphenyl)ethyl]prop-2-yn-1-amine (CID 115706898) is N-[1-(2,3-dimethylphenyl)ethyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[1-(2,3-dimethylphenyl)ethyl]prop-2-yn-1-amine?
The canonical SMILES for N-[1-(2,3-dimethylphenyl)ethyl]prop-2-yn-1-amine is C#CCNC(C)c1cccc(C)c1C.
What is the InChIKey of N-[1-(2,3-dimethylphenyl)ethyl]prop-2-yn-1-amine?
The InChIKey is KABCDDHQBYKTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-5-9-14-12(4)13-8-6-7-10(2)11(13)3/h1,6-8,12,14H,9H2,2-4H3.
What are the key properties of N-[1-(2,3-dimethylphenyl)ethyl]prop-2-yn-1-amine?
N-[1-(2,3-dimethylphenyl)ethyl]prop-2-yn-1-amine has a molecular weight of 187.29 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dimethylphenyl)ethyl]prop-2-yn-1-amine is sourced from PubChem (CID 115706898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).