3-ethynyl-N-[(2-methylcyclopropyl)methyl]aniline

C13H15N — CID 130617398

IUPAC3-ethynyl-N-[(2-methylcyclopropyl)methyl]aniline
SMILESC#Cc1cccc(NCC2CC2C)c1
InChIInChI=1S/C13H15N/c1-3-11-5-4-6-13(8-11)14-9-12-7-10(12)2/h1,4-6,8,10,12,14H,7,9H2,2H3
InChIKeyJAQFRRRPPOCSJV-UHFFFAOYSA-N
MW185.27 g/mol
LogP2.74
Rot. Bonds3

About 3-ethynyl-N-[(2-methylcyclopropyl)methyl]aniline

3-ethynyl-N-[(2-methylcyclopropyl)methyl]aniline (PubChem CID 130617398) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is 3-ethynyl-N-[(2-methylcyclopropyl)methyl]aniline.

Molecular Properties

Compound Name3-ethynyl-N-[(2-methylcyclopropyl)methyl]aniline
PubChem CID130617398
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name3-ethynyl-N-[(2-methylcyclopropyl)methyl]aniline
SMILESC#Cc1cccc(NCC2CC2C)c1
InChIInChI=1S/C13H15N/c1-3-11-5-4-6-13(8-11)14-9-12-7-10(12)2/h1,4-6,8,10,12,14H,7,9H2,2H3
InChIKeyJAQFRRRPPOCSJV-UHFFFAOYSA-N
XLogP2.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.74
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-ethyl-N-[(2-methylcyclopropyl)methyl]aniline
CID 131186122
[3-[(2-methylcyclopropyl)methylamino]phenyl]methanol
CID 130874904
3-ethynyl-N-(oxan-4-ylmethyl)aniline
CID 62384937
3-ethynyl-N-(2-fluoroethyl)aniline
CID 80700246
3-ethynyl-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 79172463
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethynylaniline
CID 62065052
N-(2-chloroprop-2-enyl)-3-ethynylaniline
CID 60873385
3-ethynyl-N-pentylaniline
CID 28564079
N-dodecyl-3-ethynylaniline
CID 63488242
3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 104854412
3-(3-ethynylanilino)-2-methylpropanenitrile
CID 43174881
N'-(3-ethynylphenyl)-2-methylpropane-1,3-diamine
CID 130604392

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-[(2-methylcyclopropyl)methyl]aniline?
The IUPAC name of 3-ethynyl-N-[(2-methylcyclopropyl)methyl]aniline (CID 130617398) is 3-ethynyl-N-[(2-methylcyclopropyl)methyl]aniline.
What is the SMILES notation for 3-ethynyl-N-[(2-methylcyclopropyl)methyl]aniline?
The canonical SMILES for 3-ethynyl-N-[(2-methylcyclopropyl)methyl]aniline is C#Cc1cccc(NCC2CC2C)c1.
What is the InChIKey of 3-ethynyl-N-[(2-methylcyclopropyl)methyl]aniline?
The InChIKey is JAQFRRRPPOCSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N/c1-3-11-5-4-6-13(8-11)14-9-12-7-10(12)2/h1,4-6,8,10,12,14H,7,9H2,2H3.
What are the key properties of 3-ethynyl-N-[(2-methylcyclopropyl)methyl]aniline?
3-ethynyl-N-[(2-methylcyclopropyl)methyl]aniline has a molecular weight of 185.27 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-[(2-methylcyclopropyl)methyl]aniline is sourced from PubChem (CID 130617398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).