2-but-1-ynyl-5-methylaniline

C11H13N — CID 145401242

IUPAC2-but-1-ynyl-5-methylaniline
SMILESCCC#Cc1ccc(C)cc1N
InChIInChI=1S/C11H13N/c1-3-4-5-10-7-6-9(2)8-11(10)12/h6-8H,3,12H2,1-2H3
InChIKeyYVTGPIVVEPAKIA-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.34
Rot. Bonds

About 2-but-1-ynyl-5-methylaniline

2-but-1-ynyl-5-methylaniline (PubChem CID 145401242) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 2-but-1-ynyl-5-methylaniline.

Molecular Properties

Compound Name2-but-1-ynyl-5-methylaniline
PubChem CID145401242
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name2-but-1-ynyl-5-methylaniline
SMILESCCC#Cc1ccc(C)cc1N
InChIInChI=1S/C11H13N/c1-3-4-5-10-7-6-9(2)8-11(10)12/h6-8H,3,12H2,1-2H3
InChIKeyYVTGPIVVEPAKIA-UHFFFAOYSA-N
XLogP2.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.34
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-(2-amino-4-methylphenyl)but-3-ynenitrile
CID 170474526
1-but-1-ynyl-2,4-dimethylbenzene
CID 145401226
2-(3,3-dimethylpent-1-ynyl)-5-methylaniline
CID 156821738
4-methyl-2-pent-1-ynylaniline
CID 123287058
2-[2-(4-methoxyphenyl)ethynyl]-5-methylaniline
CID 18738935
butane;4-methylbenzene-1,2-diamine
CID 138693326
1-but-1-ynyl-4-ethyl-2-methylbenzene
CID 145401256
(3-but-1-ynyl-2-methylphenyl)methanamine
CID 89100062
3-but-1-ynyl-2-methylphenol
CID 67543871
3-(2,4-dimethylphenyl)-N,N-dipropylprop-2-yn-1-amine
CID 146003255
2,4-dimethyl-1-non-1-ynylbenzene
CID 146003256
5-chloro-2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]phenyl]ethynyl]aniline
CID 56651169

Frequently Asked Questions

What is the IUPAC name of 2-but-1-ynyl-5-methylaniline?
The IUPAC name of 2-but-1-ynyl-5-methylaniline (CID 145401242) is 2-but-1-ynyl-5-methylaniline.
What is the SMILES notation for 2-but-1-ynyl-5-methylaniline?
The canonical SMILES for 2-but-1-ynyl-5-methylaniline is CCC#Cc1ccc(C)cc1N.
What is the InChIKey of 2-but-1-ynyl-5-methylaniline?
The InChIKey is YVTGPIVVEPAKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-3-4-5-10-7-6-9(2)8-11(10)12/h6-8H,3,12H2,1-2H3.
What are the key properties of 2-but-1-ynyl-5-methylaniline?
2-but-1-ynyl-5-methylaniline has a molecular weight of 159.23 g/mol, XLogP of 2.34, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-ynyl-5-methylaniline is sourced from PubChem (CID 145401242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).