2-methoxy-N-pent-3-ynylaniline

C12H15NO — CID 104744047

IUPAC2-methoxy-N-pent-3-ynylaniline
SMILESCC#CCCNc1ccccc1OC
InChIInChI=1S/C12H15NO/c1-3-4-7-10-13-11-8-5-6-9-12(11)14-2/h5-6,8-9,13H,7,10H2,1-2H3
InChIKeyZIMAYOQYTNMCRA-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.52
Rot. Bonds4

About 2-methoxy-N-pent-3-ynylaniline

2-methoxy-N-pent-3-ynylaniline (PubChem CID 104744047) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-methoxy-N-pent-3-ynylaniline.

Molecular Properties

Compound Name2-methoxy-N-pent-3-ynylaniline
PubChem CID104744047
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-methoxy-N-pent-3-ynylaniline
SMILESCC#CCCNc1ccccc1OC
InChIInChI=1S/C12H15NO/c1-3-4-7-10-13-11-8-5-6-9-12(11)14-2/h5-6,8-9,13H,7,10H2,1-2H3
InChIKeyZIMAYOQYTNMCRA-UHFFFAOYSA-N
XLogP2.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-pent-3-ynylbenzamide
CID 115977258
N-(2,2-dimethylpropyl)-2-methoxyaniline
CID 20785776
N'-(2-methoxyphenyl)butane-1,4-diamine
CID 94254161
2-methoxy-N-(4-methylpentyl)aniline
CID 83156470
2-methoxy-N-(3-methylsulfanylpropyl)aniline
CID 28612222
2-methoxy-N-(2-propoxyethyl)aniline
CID 106451173
N'-(2-methoxyphenyl)-N-(4-methylphenyl)ethane-1,2-diamine
CID 54807142
N'-ethyl-N-(2-methoxyphenyl)-N'-methylethane-1,2-diamine
CID 143024311
N-(3-ethoxypropyl)-2-methoxyaniline
CID 65176309
tert-butyl 3-(2-methoxyanilino)propanoate
CID 103231727
N-(3-chloro-2-methylphenyl)-N'-(2-methoxyphenyl)ethane-1,2-diamine
CID 54807762
1-[(2-methoxyanilino)methyl]cyclobutan-1-ol
CID 131701666

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-pent-3-ynylaniline?
The IUPAC name of 2-methoxy-N-pent-3-ynylaniline (CID 104744047) is 2-methoxy-N-pent-3-ynylaniline.
What is the SMILES notation for 2-methoxy-N-pent-3-ynylaniline?
The canonical SMILES for 2-methoxy-N-pent-3-ynylaniline is CC#CCCNc1ccccc1OC.
What is the InChIKey of 2-methoxy-N-pent-3-ynylaniline?
The InChIKey is ZIMAYOQYTNMCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-4-7-10-13-11-8-5-6-9-12(11)14-2/h5-6,8-9,13H,7,10H2,1-2H3.
What are the key properties of 2-methoxy-N-pent-3-ynylaniline?
2-methoxy-N-pent-3-ynylaniline has a molecular weight of 189.26 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-pent-3-ynylaniline is sourced from PubChem (CID 104744047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).