N-[2-(2-methylphenyl)ethyl]prop-2-yn-1-amine

C12H15N — CID 112722414

IUPACN-[2-(2-methylphenyl)ethyl]prop-2-yn-1-amine
SMILESC#CCNCCc1ccccc1C
InChIInChI=1S/C12H15N/c1-3-9-13-10-8-12-7-5-4-6-11(12)2/h1,4-7,13H,8-10H2,2H3
InChIKeyXHSAGCMDJXLSFC-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.76
Rot. Bonds4

About N-[2-(2-methylphenyl)ethyl]prop-2-yn-1-amine

N-[2-(2-methylphenyl)ethyl]prop-2-yn-1-amine (PubChem CID 112722414) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is N-[2-(2-methylphenyl)ethyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[2-(2-methylphenyl)ethyl]prop-2-yn-1-amine
PubChem CID112722414
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC NameN-[2-(2-methylphenyl)ethyl]prop-2-yn-1-amine
SMILESC#CCNCCc1ccccc1C
InChIInChI=1S/C12H15N/c1-3-9-13-10-8-12-7-5-4-6-11(12)2/h1,4-7,13H,8-10H2,2H3
InChIKeyXHSAGCMDJXLSFC-UHFFFAOYSA-N
XLogP1.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-naphthalen-1-ylethyl)prop-2-yn-1-amine
CID 87606018
N-(2-phenylethyl)prop-2-yn-1-amine;hydrochloride
CID 17332734
N-methyl-N'-[2-(2-methylphenyl)ethyl]butane-1,4-diamine
CID 115202150
N-[(2-bromophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78910561
N-[2-(2-methylphenoxy)ethyl]prop-2-yn-1-amine
CID 60695074
1-[[2-(2-methylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242531
2-[[2-(2-methylphenyl)ethylamino]methyl]butanenitrile
CID 115254066
1-[2-(2-methylphenyl)ethylamino]butan-2-ol
CID 79749191
3-[[2-(2-methylphenyl)ethylamino]methyl]benzene-1,2-diol
CID 79762957
2-methyl-N'-[2-(2-methylphenyl)ethyl]butane-1,4-diamine
CID 115203419
N-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]aniline
CID 115212839
2,2-diethoxy-N-[2-(2-methylphenyl)ethyl]ethanamine
CID 81094380

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylphenyl)ethyl]prop-2-yn-1-amine?
The IUPAC name of N-[2-(2-methylphenyl)ethyl]prop-2-yn-1-amine (CID 112722414) is N-[2-(2-methylphenyl)ethyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[2-(2-methylphenyl)ethyl]prop-2-yn-1-amine?
The canonical SMILES for N-[2-(2-methylphenyl)ethyl]prop-2-yn-1-amine is C#CCNCCc1ccccc1C.
What is the InChIKey of N-[2-(2-methylphenyl)ethyl]prop-2-yn-1-amine?
The InChIKey is XHSAGCMDJXLSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-3-9-13-10-8-12-7-5-4-6-11(12)2/h1,4-7,13H,8-10H2,2H3.
What are the key properties of N-[2-(2-methylphenyl)ethyl]prop-2-yn-1-amine?
N-[2-(2-methylphenyl)ethyl]prop-2-yn-1-amine has a molecular weight of 173.26 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenyl)ethyl]prop-2-yn-1-amine is sourced from PubChem (CID 112722414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).