1-(3,4-dimethoxyphenyl)-N-methylhept-5-yn-2-amine

C16H23NO2 — CID 104804912

IUPAC1-(3,4-dimethoxyphenyl)-N-methylhept-5-yn-2-amine
SMILESCC#CCCC(Cc1ccc(OC)c(OC)c1)NC
InChIInChI=1S/C16H23NO2/c1-5-6-7-8-14(17-2)11-13-9-10-15(18-3)16(12-13)19-4/h9-10,12,14,17H,7-8,11H2,1-4H3
InChIKeyFWQJBFAINXBJOA-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.64
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-N-methylhept-5-yn-2-amine

1-(3,4-dimethoxyphenyl)-N-methylhept-5-yn-2-amine (PubChem CID 104804912) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-methylhept-5-yn-2-amine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-methylhept-5-yn-2-amine
PubChem CID104804912
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-(3,4-dimethoxyphenyl)-N-methylhept-5-yn-2-amine
SMILESCC#CCCC(Cc1ccc(OC)c(OC)c1)NC
InChIInChI=1S/C16H23NO2/c1-5-6-7-8-14(17-2)11-13-9-10-15(18-3)16(12-13)19-4/h9-10,12,14,17H,7-8,11H2,1-4H3
InChIKeyFWQJBFAINXBJOA-UHFFFAOYSA-N
XLogP2.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.64
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

1,2-dimethoxy-4-pent-3-ynylbenzene
CID 54333126
1-(3,4-dimethoxyphenyl)-N-methyl-5-methylsulfonylpentan-2-amine
CID 63192132
1-(3,4-dimethoxyphenyl)-N,4-dimethylpent-4-en-2-amine
CID 79179584
1-(3,4-dimethoxyphenyl)-N,4,5,5-tetramethylhexan-2-amine
CID 63834170
1-(3,4-dimethoxyphenyl)-N-methyl-3-thiophen-2-ylpropan-2-amine
CID 62600246
1-(3,4-dimethoxyphenyl)-N-methyl-3-(1,3-thiazol-2-yl)propan-2-amine
CID 79824580
1-(3-fluoro-4-methoxyphenyl)-N-methylhex-4-yn-1-amine
CID 105037077
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
1-(3-ethyl-4-methoxyphenyl)-N-methylbutan-2-amine
CID 112513153
4-ethoxy-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine
CID 105122208
6-(3,4-dimethoxyphenyl)-4-N-methylhexane-1,4-diamine
CID 139762530
1-(3-methoxyphenyl)-N-methylhex-4-yn-2-amine
CID 62309396

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N-methylhept-5-yn-2-amine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-methylhept-5-yn-2-amine (CID 104804912) is 1-(3,4-dimethoxyphenyl)-N-methylhept-5-yn-2-amine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-methylhept-5-yn-2-amine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-methylhept-5-yn-2-amine is CC#CCCC(Cc1ccc(OC)c(OC)c1)NC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-methylhept-5-yn-2-amine?
The InChIKey is FWQJBFAINXBJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-5-6-7-8-14(17-2)11-13-9-10-15(18-3)16(12-13)19-4/h9-10,12,14,17H,7-8,11H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-methylhept-5-yn-2-amine?
1-(3,4-dimethoxyphenyl)-N-methylhept-5-yn-2-amine has a molecular weight of 261.37 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-N-methylhept-5-yn-2-amine is sourced from PubChem (CID 104804912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).