N-[1-(2,5-dimethoxyphenyl)ethyl]hex-5-yn-1-amine

C16H23NO2 — CID 103903654

IUPACN-[1-(2,5-dimethoxyphenyl)ethyl]hex-5-yn-1-amine
SMILESC#CCCCCNC(C)c1cc(OC)ccc1OC
InChIInChI=1S/C16H23NO2/c1-5-6-7-8-11-17-13(2)15-12-14(18-3)9-10-16(15)19-4/h1,9-10,12-13,17H,6-8,11H2,2-4H3
InChIKeyVVFZRXQKQDTCBL-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.16
Rot. Bonds8

About N-[1-(2,5-dimethoxyphenyl)ethyl]hex-5-yn-1-amine

N-[1-(2,5-dimethoxyphenyl)ethyl]hex-5-yn-1-amine (PubChem CID 103903654) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is N-[1-(2,5-dimethoxyphenyl)ethyl]hex-5-yn-1-amine.

Molecular Properties

Compound NameN-[1-(2,5-dimethoxyphenyl)ethyl]hex-5-yn-1-amine
PubChem CID103903654
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC NameN-[1-(2,5-dimethoxyphenyl)ethyl]hex-5-yn-1-amine
SMILESC#CCCCCNC(C)c1cc(OC)ccc1OC
InChIInChI=1S/C16H23NO2/c1-5-6-7-8-11-17-13(2)15-12-14(18-3)9-10-16(15)19-4/h1,9-10,12-13,17H,6-8,11H2,2-4H3
InChIKeyVVFZRXQKQDTCBL-UHFFFAOYSA-N
XLogP3.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(hex-5-ynylamino)ethyl]-5-methoxyphenol
CID 104583385
1-(2,5-dimethoxyphenyl)-2-(hex-5-ynylamino)ethanol
CID 106211873
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-pyrazol-1-ylpropan-1-amine
CID 115708576
3-[1-(2,5-dimethoxyphenyl)ethylamino]propanamide
CID 43400395
N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 62635354
2-[1-(2,5-dimethoxyphenyl)ethylamino]ethyl carbamate
CID 83210108
(1S)-1-(2,5-dimethoxyphenyl)-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine
CID 9396251
3-[2-[1-(2,5-dimethoxyphenyl)ethylamino]ethyl]-1,1-dimethylurea
CID 83112283
(1S)-1-(2,5-dimethoxyphenyl)-N-methylethanamine
CID 40516621
N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]hex-5-yn-1-amine
CID 103921979
2,4-dimethoxy-N-pent-4-ynylaniline
CID 115871890
3-[1-(2,4-dimethoxyphenyl)ethylamino]propanenitrile
CID 43207694

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]hex-5-yn-1-amine?
The IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]hex-5-yn-1-amine (CID 103903654) is N-[1-(2,5-dimethoxyphenyl)ethyl]hex-5-yn-1-amine.
What is the SMILES notation for N-[1-(2,5-dimethoxyphenyl)ethyl]hex-5-yn-1-amine?
The canonical SMILES for N-[1-(2,5-dimethoxyphenyl)ethyl]hex-5-yn-1-amine is C#CCCCCNC(C)c1cc(OC)ccc1OC.
What is the InChIKey of N-[1-(2,5-dimethoxyphenyl)ethyl]hex-5-yn-1-amine?
The InChIKey is VVFZRXQKQDTCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-5-6-7-8-11-17-13(2)15-12-14(18-3)9-10-16(15)19-4/h1,9-10,12-13,17H,6-8,11H2,2-4H3.
What are the key properties of N-[1-(2,5-dimethoxyphenyl)ethyl]hex-5-yn-1-amine?
N-[1-(2,5-dimethoxyphenyl)ethyl]hex-5-yn-1-amine has a molecular weight of 261.36 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethoxyphenyl)ethyl]hex-5-yn-1-amine is sourced from PubChem (CID 103903654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).