1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylhex-4-yn-1-amine

C16H22ClNO2 — CID 104804947

IUPAC1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylhex-4-yn-1-amine
SMILESCC#CCCC(NCC)c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C16H22ClNO2/c1-5-7-8-9-14(18-6-2)12-10-13(17)16(20-4)15(11-12)19-3/h10-11,14,18H,6,8-9H2,1-4H3
InChIKeyOQQIEFOPXLNHGB-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.81
Rot. Bonds7

About 1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylhex-4-yn-1-amine

1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylhex-4-yn-1-amine (PubChem CID 104804947) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylhex-4-yn-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylhex-4-yn-1-amine
PubChem CID104804947
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylhex-4-yn-1-amine
SMILESCC#CCCC(NCC)c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C16H22ClNO2/c1-5-7-8-9-14(18-6-2)12-10-13(17)16(20-4)15(11-12)19-3/h10-11,14,18H,6,8-9H2,1-4H3
InChIKeyOQQIEFOPXLNHGB-UHFFFAOYSA-N
XLogP3.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.81
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-chloro-4,5-dimethoxyphenyl)-N-ethylpropan-1-amine
CID 60956072
1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylhexan-1-amine
CID 62601956
N-ethyl-1-(3,4,5-trimethoxyphenyl)pent-3-yn-1-amine
CID 115819415
N-ethyl-1-(4-methoxyphenyl)hex-4-yn-1-amine
CID 104804297
1-(3-chloro-4,5-dimethoxyphenyl)-N-propylhexan-1-amine
CID 63417042
1-(4-chloro-3-fluorophenyl)-N-ethylhex-4-yn-1-amine
CID 107995179
1-(2,5-dimethoxyphenyl)-N-ethylhex-4-yn-1-amine
CID 105037382
1-(3-chloro-4,5-dimethoxyphenyl)-N-propylbut-3-en-1-amine
CID 61380659
1-(3-chloro-4,5-dimethoxyphenyl)-3-ethyl-N-methylpentan-1-amine
CID 82923305
1-(3-chloro-4,5-dimethoxyphenyl)hexylhydrazine
CID 105204626
1-(4-chloro-2,5-difluorophenyl)-N-ethylhex-4-yn-1-amine
CID 105037119
N-ethyl-1-(6-methoxypyridazin-3-yl)hex-4-yn-1-amine
CID 103374605

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylhex-4-yn-1-amine?
The IUPAC name of 1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylhex-4-yn-1-amine (CID 104804947) is 1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylhex-4-yn-1-amine.
What is the SMILES notation for 1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylhex-4-yn-1-amine?
The canonical SMILES for 1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylhex-4-yn-1-amine is CC#CCCC(NCC)c1cc(Cl)c(OC)c(OC)c1.
What is the InChIKey of 1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylhex-4-yn-1-amine?
The InChIKey is OQQIEFOPXLNHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-5-7-8-9-14(18-6-2)12-10-13(17)16(20-4)15(11-12)19-3/h10-11,14,18H,6,8-9H2,1-4H3.
What are the key properties of 1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylhex-4-yn-1-amine?
1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylhex-4-yn-1-amine has a molecular weight of 295.81 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylhex-4-yn-1-amine is sourced from PubChem (CID 104804947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).