3,5-dimethoxy-N-(3-phenylprop-2-ynyl)aniline

C17H17NO2 — CID 62339169

IUPAC3,5-dimethoxy-N-(3-phenylprop-2-ynyl)aniline
SMILESCOc1cc(NCC#Cc2ccccc2)cc(OC)c1
InChIInChI=1S/C17H17NO2/c1-19-16-11-15(12-17(13-16)20-2)18-10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11-13,18H,10H2,1-2H3
InChIKeyHLTRDBYDZTWALS-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.17
Rot. Bonds4

About 3,5-dimethoxy-N-(3-phenylprop-2-ynyl)aniline

3,5-dimethoxy-N-(3-phenylprop-2-ynyl)aniline (PubChem CID 62339169) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3,5-dimethoxy-N-(3-phenylprop-2-ynyl)aniline.

Molecular Properties

Compound Name3,5-dimethoxy-N-(3-phenylprop-2-ynyl)aniline
PubChem CID62339169
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name3,5-dimethoxy-N-(3-phenylprop-2-ynyl)aniline
SMILESCOc1cc(NCC#Cc2ccccc2)cc(OC)c1
InChIInChI=1S/C17H17NO2/c1-19-16-11-15(12-17(13-16)20-2)18-10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11-13,18H,10H2,1-2H3
InChIKeyHLTRDBYDZTWALS-UHFFFAOYSA-N
XLogP3.17
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethoxy-5-(3-phenylprop-2-ynyl)benzene
CID 67418685
2-chloro-5-methoxy-N-(3-phenylprop-2-ynyl)aniline
CID 62339525
4-bromo-3-methoxy-N-(3-phenylprop-2-ynyl)aniline
CID 82867360
N-(3-phenylprop-2-ynyl)-4-propan-2-yloxyaniline
CID 62340189
4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline
CID 63487578
3-iodo-N-(3-phenylprop-2-ynyl)aniline
CID 62340514
4-(difluoromethoxy)-N-(3-phenylprop-2-ynyl)aniline
CID 62340699
N-(3-phenylprop-2-ynyl)-4-(trifluoromethoxy)aniline
CID 62339511
3-ethyl-N-(3-phenylprop-2-ynyl)aniline
CID 62339172
2,4-dibromo-5-methoxy-N-(3-phenylprop-2-ynyl)aniline
CID 103412776
N-[3-(3,5-dimethylphenyl)prop-2-ynyl]aniline
CID 176780213
4-(3-phenylprop-2-ynylamino)benzoic acid
CID 13017537

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-(3-phenylprop-2-ynyl)aniline?
The IUPAC name of 3,5-dimethoxy-N-(3-phenylprop-2-ynyl)aniline (CID 62339169) is 3,5-dimethoxy-N-(3-phenylprop-2-ynyl)aniline.
What is the SMILES notation for 3,5-dimethoxy-N-(3-phenylprop-2-ynyl)aniline?
The canonical SMILES for 3,5-dimethoxy-N-(3-phenylprop-2-ynyl)aniline is COc1cc(NCC#Cc2ccccc2)cc(OC)c1.
What is the InChIKey of 3,5-dimethoxy-N-(3-phenylprop-2-ynyl)aniline?
The InChIKey is HLTRDBYDZTWALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-19-16-11-15(12-17(13-16)20-2)18-10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11-13,18H,10H2,1-2H3.
What are the key properties of 3,5-dimethoxy-N-(3-phenylprop-2-ynyl)aniline?
3,5-dimethoxy-N-(3-phenylprop-2-ynyl)aniline has a molecular weight of 267.33 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-(3-phenylprop-2-ynyl)aniline is sourced from PubChem (CID 62339169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).