2-butyl-N-ethynylaniline

C12H15N — CID 143963108

IUPAC2-butyl-N-ethynylaniline
SMILESC#CNc1ccccc1CCCC
InChIInChI=1S/C12H15N/c1-3-5-8-11-9-6-7-10-12(11)13-4-2/h2,6-7,9-10,13H,3,5,8H2,1H3
InChIKeyZWGZCILVHXRDNO-UHFFFAOYSA-N
MW173.26 g/mol
LogP3.03
Rot. Bonds4

About 2-butyl-N-ethynylaniline

2-butyl-N-ethynylaniline (PubChem CID 143963108) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 2-butyl-N-ethynylaniline.

Molecular Properties

Compound Name2-butyl-N-ethynylaniline
PubChem CID143963108
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name2-butyl-N-ethynylaniline
SMILESC#CNc1ccccc1CCCC
InChIInChI=1S/C12H15N/c1-3-5-8-11-9-6-7-10-12(11)13-4-2/h2,6-7,9-10,13H,3,5,8H2,1H3
InChIKeyZWGZCILVHXRDNO-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethyl)-N-ethynylaniline
CID 142905863
2-butyl-N-methylaniline;hydrochloride
CID 67695617
CID 159940559
CID 159940559
2-(2-butylanilino)ethanol
CID 139597188
zinc bis(N-(2-butylphenyl)carbamodithioate)
CID 87339212
(2-butylphenyl)carbamodithioic acid;tungsten
CID 174689067
2-pentyl-N-phenylaniline
CID 20516677
azane;1-butyl-2-chlorobenzene
CID 19011342
N-(2-butylphenyl)-2-chloroacetamide
CID 150293597
2-butyl-N-(2-cyclohexylethyl)aniline
CID 18361040
1-dodecyl-2-hexylbenzene
CID 19371073
1,2-di(undecyl)benzene
CID 3019479

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-ethynylaniline?
The IUPAC name of 2-butyl-N-ethynylaniline (CID 143963108) is 2-butyl-N-ethynylaniline.
What is the SMILES notation for 2-butyl-N-ethynylaniline?
The canonical SMILES for 2-butyl-N-ethynylaniline is C#CNc1ccccc1CCCC.
What is the InChIKey of 2-butyl-N-ethynylaniline?
The InChIKey is ZWGZCILVHXRDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-3-5-8-11-9-6-7-10-12(11)13-4-2/h2,6-7,9-10,13H,3,5,8H2,1H3.
What are the key properties of 2-butyl-N-ethynylaniline?
2-butyl-N-ethynylaniline has a molecular weight of 173.26 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-ethynylaniline is sourced from PubChem (CID 143963108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).