4-methyl-2-pent-1-ynylaniline

C12H15N — CID 123287058

IUPAC4-methyl-2-pent-1-ynylaniline
SMILESCCCC#Cc1cc(C)ccc1N
InChIInChI=1S/C12H15N/c1-3-4-5-6-11-9-10(2)7-8-12(11)13/h7-9H,3-4,13H2,1-2H3
InChIKeyFDCAQGUVOUYLHS-UHFFFAOYSA-N
MW173.26 g/mol
LogP2.73
Rot. Bonds1

About 4-methyl-2-pent-1-ynylaniline

4-methyl-2-pent-1-ynylaniline (PubChem CID 123287058) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 4-methyl-2-pent-1-ynylaniline.

Molecular Properties

Compound Name4-methyl-2-pent-1-ynylaniline
PubChem CID123287058
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name4-methyl-2-pent-1-ynylaniline
SMILESCCCC#Cc1cc(C)ccc1N
InChIInChI=1S/C12H15N/c1-3-4-5-6-11-9-10(2)7-8-12(11)13/h7-9H,3-4,13H2,1-2H3
InChIKeyFDCAQGUVOUYLHS-UHFFFAOYSA-N
XLogP2.73
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.73
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

2-but-1-ynyl-5-methylaniline
CID 145401242
2-hex-1-ynyl-4-nitroaniline
CID 86100678
butane;4-methylbenzene-1,2-diamine
CID 138693326
4-amino-3-dec-1-ynylbenzonitrile
CID 66988799
2-hex-1-ynyl-N,4-dimethylaniline
CID 135086230
2,4-dimethyl-1-non-1-ynylbenzene
CID 146003256
4,5-dimethyl-2-oct-1-ynylaniline
CID 86095171
4-(2,4-dimethylphenyl)but-3-yn-1-ol
CID 60801281
4-[5-methyl-2-(2-methylpentoxy)phenyl]but-3-yn-1-ol
CID 55055629
N,N,4-trimethyl-2-oct-1-ynylaniline
CID 11564991
5-chloro-2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]phenyl]ethynyl]aniline
CID 56651169
2-(4-bromobut-1-ynyl)-4-methoxyaniline
CID 170466182

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-pent-1-ynylaniline?
The IUPAC name of 4-methyl-2-pent-1-ynylaniline (CID 123287058) is 4-methyl-2-pent-1-ynylaniline.
What is the SMILES notation for 4-methyl-2-pent-1-ynylaniline?
The canonical SMILES for 4-methyl-2-pent-1-ynylaniline is CCCC#Cc1cc(C)ccc1N.
What is the InChIKey of 4-methyl-2-pent-1-ynylaniline?
The InChIKey is FDCAQGUVOUYLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-3-4-5-6-11-9-10(2)7-8-12(11)13/h7-9H,3-4,13H2,1-2H3.
What are the key properties of 4-methyl-2-pent-1-ynylaniline?
4-methyl-2-pent-1-ynylaniline has a molecular weight of 173.26 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-pent-1-ynylaniline is sourced from PubChem (CID 123287058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).