2,4-dimethoxy-N-pent-4-ynylaniline

C13H17NO2 — CID 115871890

IUPAC2,4-dimethoxy-N-pent-4-ynylaniline
SMILESC#CCCCNc1ccc(OC)cc1OC
InChIInChI=1S/C13H17NO2/c1-4-5-6-9-14-12-8-7-11(15-2)10-13(12)16-3/h1,7-8,10,14H,5-6,9H2,2-3H3
InChIKeyPUAMCASWAAJKJW-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.53
Rot. Bonds6

About 2,4-dimethoxy-N-pent-4-ynylaniline

2,4-dimethoxy-N-pent-4-ynylaniline (PubChem CID 115871890) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2,4-dimethoxy-N-pent-4-ynylaniline.

Molecular Properties

Compound Name2,4-dimethoxy-N-pent-4-ynylaniline
PubChem CID115871890
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2,4-dimethoxy-N-pent-4-ynylaniline
SMILESC#CCCCNc1ccc(OC)cc1OC
InChIInChI=1S/C13H17NO2/c1-4-5-6-9-14-12-8-7-11(15-2)10-13(12)16-3/h1,7-8,10,14H,5-6,9H2,2-3H3
InChIKeyPUAMCASWAAJKJW-UHFFFAOYSA-N
XLogP2.53
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethoxy-N-pentylaniline
CID 28570496
N-(2,4-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 82084110
N'-(2,4-dimethoxyphenyl)butane-1,4-diamine
CID 82114957
2,4-dimethoxy-N-(3-piperidin-1-ylpropyl)aniline
CID 82093801
2,4-dimethoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]aniline
CID 104561339
4-(2,4-dimethoxyanilino)-2,2-dimethylbutanenitrile
CID 65247502
N-but-3-ynyl-2-chloro-5-methoxyaniline
CID 63655270
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
2,4-dimethoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 18316983
3-bromo-4-methoxy-N-pent-4-ynylaniline
CID 115872040
4-chloro-3-methoxy-N-pent-4-ynylaniline
CID 107265988
N-[2-(4-bromophenoxy)ethyl]-2,4-dimethoxyaniline
CID 60680640

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-pent-4-ynylaniline?
The IUPAC name of 2,4-dimethoxy-N-pent-4-ynylaniline (CID 115871890) is 2,4-dimethoxy-N-pent-4-ynylaniline.
What is the SMILES notation for 2,4-dimethoxy-N-pent-4-ynylaniline?
The canonical SMILES for 2,4-dimethoxy-N-pent-4-ynylaniline is C#CCCCNc1ccc(OC)cc1OC.
What is the InChIKey of 2,4-dimethoxy-N-pent-4-ynylaniline?
The InChIKey is PUAMCASWAAJKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-5-6-9-14-12-8-7-11(15-2)10-13(12)16-3/h1,7-8,10,14H,5-6,9H2,2-3H3.
What are the key properties of 2,4-dimethoxy-N-pent-4-ynylaniline?
2,4-dimethoxy-N-pent-4-ynylaniline has a molecular weight of 219.28 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-pent-4-ynylaniline is sourced from PubChem (CID 115871890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).