N-ethyl-1-(3,4,5-trimethoxyphenyl)pent-3-yn-1-amine

C16H23NO3 — CID 115819415

IUPACN-ethyl-1-(3,4,5-trimethoxyphenyl)pent-3-yn-1-amine
SMILESCC#CCC(NCC)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H23NO3/c1-6-8-9-13(17-7-2)12-10-14(18-3)16(20-5)15(11-12)19-4/h10-11,13,17H,7,9H2,1-5H3
InChIKeyGTSUZNMVLKCQMA-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.78
Rot. Bonds7

About N-ethyl-1-(3,4,5-trimethoxyphenyl)pent-3-yn-1-amine

N-ethyl-1-(3,4,5-trimethoxyphenyl)pent-3-yn-1-amine (PubChem CID 115819415) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is N-ethyl-1-(3,4,5-trimethoxyphenyl)pent-3-yn-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(3,4,5-trimethoxyphenyl)pent-3-yn-1-amine
PubChem CID115819415
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC NameN-ethyl-1-(3,4,5-trimethoxyphenyl)pent-3-yn-1-amine
SMILESCC#CCC(NCC)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H23NO3/c1-6-8-9-13(17-7-2)12-10-14(18-3)16(20-5)15(11-12)19-4/h10-11,13,17H,7,9H2,1-5H3
InChIKeyGTSUZNMVLKCQMA-UHFFFAOYSA-N
XLogP2.78
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylhex-4-yn-1-amine
CID 104804947
1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylpropan-1-amine
CID 60956072
2-(ethylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 43115147
N,2-diethyl-1-(3,4,5-trimethoxyphenyl)butan-1-amine
CID 105013814
N-ethyl-1-(5-methylfuran-3-yl)pent-3-yn-1-amine
CID 115819808
1-(3-bromo-5-fluorophenyl)-N-ethylpent-3-yn-1-amine
CID 66425049
1-(3-ethoxyphenyl)-N-ethylpent-3-yn-1-amine
CID 62309984
N-ethyl-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 66204962
1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylhexan-1-amine
CID 62601956
1-(4-butoxyphenyl)-N-ethylpent-3-yn-1-amine
CID 105111943
3-ethyl-N-methyl-1-(3,4,5-trimethoxyphenyl)pentan-1-amine
CID 105028365
N-ethyl-1-(3-methoxy-4-methylphenyl)but-3-yn-1-amine
CID 114977449

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(3,4,5-trimethoxyphenyl)pent-3-yn-1-amine?
The IUPAC name of N-ethyl-1-(3,4,5-trimethoxyphenyl)pent-3-yn-1-amine (CID 115819415) is N-ethyl-1-(3,4,5-trimethoxyphenyl)pent-3-yn-1-amine.
What is the SMILES notation for N-ethyl-1-(3,4,5-trimethoxyphenyl)pent-3-yn-1-amine?
The canonical SMILES for N-ethyl-1-(3,4,5-trimethoxyphenyl)pent-3-yn-1-amine is CC#CCC(NCC)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-ethyl-1-(3,4,5-trimethoxyphenyl)pent-3-yn-1-amine?
The InChIKey is GTSUZNMVLKCQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-6-8-9-13(17-7-2)12-10-14(18-3)16(20-5)15(11-12)19-4/h10-11,13,17H,7,9H2,1-5H3.
What are the key properties of N-ethyl-1-(3,4,5-trimethoxyphenyl)pent-3-yn-1-amine?
N-ethyl-1-(3,4,5-trimethoxyphenyl)pent-3-yn-1-amine has a molecular weight of 277.36 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(3,4,5-trimethoxyphenyl)pent-3-yn-1-amine is sourced from PubChem (CID 115819415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).