1-(2,5-dimethoxyphenyl)-N-pent-3-ynylethane-1,2-diamine

C15H22N2O2 — CID 116643369

IUPAC1-(2,5-dimethoxyphenyl)-N-pent-3-ynylethane-1,2-diamine
SMILESCC#CCCNC(CN)c1cc(OC)ccc1OC
InChIInChI=1S/C15H22N2O2/c1-4-5-6-9-17-14(11-16)13-10-12(18-2)7-8-15(13)19-3/h7-8,10,14,17H,6,9,11,16H2,1-3H3
InChIKeyFRUWCNFDQZLERF-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.71
Rot. Bonds7

About 1-(2,5-dimethoxyphenyl)-N-pent-3-ynylethane-1,2-diamine

1-(2,5-dimethoxyphenyl)-N-pent-3-ynylethane-1,2-diamine (PubChem CID 116643369) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-N-pent-3-ynylethane-1,2-diamine.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-N-pent-3-ynylethane-1,2-diamine
PubChem CID116643369
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-(2,5-dimethoxyphenyl)-N-pent-3-ynylethane-1,2-diamine
SMILESCC#CCCNC(CN)c1cc(OC)ccc1OC
InChIInChI=1S/C15H22N2O2/c1-4-5-6-9-17-14(11-16)13-10-12(18-2)7-8-15(13)19-3/h7-8,10,14,17H,6,9,11,16H2,1-3H3
InChIKeyFRUWCNFDQZLERF-UHFFFAOYSA-N
XLogP1.71
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(2,5-dimethoxyphenyl)-N-ethylhex-4-yn-1-amine
CID 105037382
N-(2,2-difluoroethyl)-1-(2,5-dimethoxyphenyl)ethane-1,2-diamine
CID 113303693
1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-pent-3-ynylethane-1,2-diamine
CID 116643404
1-(2,5-dimethoxyphenyl)-N-(2-fluorophenyl)ethane-1,2-diamine
CID 65377522
N-cyclopentyl-1-(2,5-dimethoxyphenyl)ethane-1,2-diamine
CID 65382888
1-(2,5-dimethoxyphenyl)-N-(3-fluorophenyl)ethane-1,2-diamine
CID 65383399
1-(5-bromo-2-methoxyphenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine
CID 113465486
1-(2,4-dimethoxyphenyl)-N-prop-2-ynylethane-1,2-diamine
CID 65381166
1-(2,5-dimethoxyphenyl)-N-ethylpropan-1-amine
CID 43489494
1-(2,5-dimethoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 16642877
1-(2,5-dimethoxyphenyl)-3-ethyl-N-propylpentan-1-amine
CID 105028317
1-(2,5-dimethoxyphenyl)-3-methoxy-N-propylpropan-1-amine
CID 62801169

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-N-pent-3-ynylethane-1,2-diamine?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-N-pent-3-ynylethane-1,2-diamine (CID 116643369) is 1-(2,5-dimethoxyphenyl)-N-pent-3-ynylethane-1,2-diamine.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-N-pent-3-ynylethane-1,2-diamine?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-N-pent-3-ynylethane-1,2-diamine is CC#CCCNC(CN)c1cc(OC)ccc1OC.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-N-pent-3-ynylethane-1,2-diamine?
The InChIKey is FRUWCNFDQZLERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-4-5-6-9-17-14(11-16)13-10-12(18-2)7-8-15(13)19-3/h7-8,10,14,17H,6,9,11,16H2,1-3H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-N-pent-3-ynylethane-1,2-diamine?
1-(2,5-dimethoxyphenyl)-N-pent-3-ynylethane-1,2-diamine has a molecular weight of 262.35 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-N-pent-3-ynylethane-1,2-diamine is sourced from PubChem (CID 116643369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).