2-ethynyl-N-(2-methylpropyl)aniline

C12H15N — CID 178134208

IUPAC2-ethynyl-N-(2-methylpropyl)aniline
SMILESC#Cc1ccccc1NCC(C)C
InChIInChI=1S/C12H15N/c1-4-11-7-5-6-8-12(11)13-9-10(2)3/h1,5-8,10,13H,9H2,2-3H3
InChIKeyOOGUGTFVDCCXSG-UHFFFAOYSA-N
MW173.26 g/mol
LogP2.74
Rot. Bonds3

About 2-ethynyl-N-(2-methylpropyl)aniline

2-ethynyl-N-(2-methylpropyl)aniline (PubChem CID 178134208) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 2-ethynyl-N-(2-methylpropyl)aniline.

Molecular Properties

Compound Name2-ethynyl-N-(2-methylpropyl)aniline
PubChem CID178134208
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name2-ethynyl-N-(2-methylpropyl)aniline
SMILESC#Cc1ccccc1NCC(C)C
InChIInChI=1S/C12H15N/c1-4-11-7-5-6-8-12(11)13-9-10(2)3/h1,5-8,10,13H,9H2,2-3H3
InChIKeyOOGUGTFVDCCXSG-UHFFFAOYSA-N
XLogP2.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
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

2-ethynyl-N-propan-2-ylaniline
CID 118111818
N-[2-(2-methylpropylamino)phenyl]formamide
CID 168653320
N-(2-methylpropyl)-2-methylsulfonylaniline
CID 43388031
2-N-ethyl-2-N-methyl-1-N-(2-methylpropyl)benzene-1,2-diamine
CID 115877058
N-(2-methylpropyl)-2-propoxyaniline
CID 43682255
2-(diethylaminomethyl)-N-(2-methylpropyl)aniline
CID 43729309
4-N,6-N-dibutyl-2-N-(2-ethynylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 177429395
tert-butyl N-[2-(2-methylpropylamino)phenyl]carbamate
CID 102449138
2-methylpropyl 2-(2-methylpropylamino)benzoate
CID 19428899
N-(2-cyanophenyl)-2-(2-methylpropylamino)pyrimidine-5-carboxamide
CID 109248810
2-(3-aminobutylamino)benzonitrile
CID 63251194
2-ethynyl-N-(3-methylbutyl)benzamide
CID 87312816

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-N-(2-methylpropyl)aniline?
The IUPAC name of 2-ethynyl-N-(2-methylpropyl)aniline (CID 178134208) is 2-ethynyl-N-(2-methylpropyl)aniline.
What is the SMILES notation for 2-ethynyl-N-(2-methylpropyl)aniline?
The canonical SMILES for 2-ethynyl-N-(2-methylpropyl)aniline is C#Cc1ccccc1NCC(C)C.
What is the InChIKey of 2-ethynyl-N-(2-methylpropyl)aniline?
The InChIKey is OOGUGTFVDCCXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-4-11-7-5-6-8-12(11)13-9-10(2)3/h1,5-8,10,13H,9H2,2-3H3.
What are the key properties of 2-ethynyl-N-(2-methylpropyl)aniline?
2-ethynyl-N-(2-methylpropyl)aniline has a molecular weight of 173.26 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 2-ethynyl-N-(2-methylpropyl)aniline is sourced from PubChem (CID 178134208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).