4-ethynyl-3-propan-2-ylaniline

C11H13N — CID 175882802

IUPAC4-ethynyl-3-propan-2-ylaniline
SMILESC#Cc1ccc(N)cc1C(C)C
InChIInChI=1S/C11H13N/c1-4-9-5-6-10(12)7-11(9)8(2)3/h1,5-8H,12H2,2-3H3
InChIKeyHJQHONQAGKLTOA-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.37
Rot. Bonds1

About 4-ethynyl-3-propan-2-ylaniline

4-ethynyl-3-propan-2-ylaniline (PubChem CID 175882802) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 4-ethynyl-3-propan-2-ylaniline.

Molecular Properties

Compound Name4-ethynyl-3-propan-2-ylaniline
PubChem CID175882802
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name4-ethynyl-3-propan-2-ylaniline
SMILESC#Cc1ccc(N)cc1C(C)C
InChIInChI=1S/C11H13N/c1-4-9-5-6-10(12)7-11(9)8(2)3/h1,5-8H,12H2,2-3H3
InChIKeyHJQHONQAGKLTOA-UHFFFAOYSA-N
XLogP2.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-propan-2-ylaniline
CID 45090554
5-amino-2-propan-2-ylbenzonitrile
CID 118986729
4-[2-(4-amino-2-propan-2-ylphenyl)ethyl]-3-propan-2-ylaniline
CID 22019812
5-amino-2-ethynylbenzoic acid
CID 55265577
4-(2-methylhydrazinyl)-3-propan-2-ylaniline
CID 170119956
3-[4-(5-amino-2-propan-2-ylphenyl)phenyl]-4-propan-2-ylaniline
CID 23166060
4,5-di(propan-2-yl)benzene-1,2-diamine
CID 122607621
3-propan-2-yl-1H-indol-6-amine
CID 45117013
3-propan-2-yl-1H-indol-5-amine
CID 90162786
1-ethynyl-2,5-dimethyl-3-propan-2-ylbenzene
CID 168819244
5-amino-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
CID 61296742
4-[[4-amino-2,6-di(propan-2-yl)phenyl]methyl]-3,5-di(propan-2-yl)aniline
CID 3086039

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-3-propan-2-ylaniline?
The IUPAC name of 4-ethynyl-3-propan-2-ylaniline (CID 175882802) is 4-ethynyl-3-propan-2-ylaniline.
What is the SMILES notation for 4-ethynyl-3-propan-2-ylaniline?
The canonical SMILES for 4-ethynyl-3-propan-2-ylaniline is C#Cc1ccc(N)cc1C(C)C.
What is the InChIKey of 4-ethynyl-3-propan-2-ylaniline?
The InChIKey is HJQHONQAGKLTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-4-9-5-6-10(12)7-11(9)8(2)3/h1,5-8H,12H2,2-3H3.
What are the key properties of 4-ethynyl-3-propan-2-ylaniline?
4-ethynyl-3-propan-2-ylaniline has a molecular weight of 159.23 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-3-propan-2-ylaniline is sourced from PubChem (CID 175882802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).