1-(3-methoxyphenyl)-N-prop-2-ynylethane-1,2-diamine

C12H16N2O — CID 65381566

IUPAC1-(3-methoxyphenyl)-N-prop-2-ynylethane-1,2-diamine
SMILESC#CCNC(CN)c1cccc(OC)c1
InChIInChI=1S/C12H16N2O/c1-3-7-14-12(9-13)10-5-4-6-11(8-10)15-2/h1,4-6,8,12,14H,7,9,13H2,2H3
InChIKeyAAWPKVYENSCLFB-UHFFFAOYSA-N
MW204.27 g/mol
LogP0.92
Rot. Bonds5

About 1-(3-methoxyphenyl)-N-prop-2-ynylethane-1,2-diamine

1-(3-methoxyphenyl)-N-prop-2-ynylethane-1,2-diamine (PubChem CID 65381566) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-N-prop-2-ynylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-N-prop-2-ynylethane-1,2-diamine
PubChem CID65381566
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name1-(3-methoxyphenyl)-N-prop-2-ynylethane-1,2-diamine
SMILESC#CCNC(CN)c1cccc(OC)c1
InChIInChI=1S/C12H16N2O/c1-3-7-14-12(9-13)10-5-4-6-11(8-10)15-2/h1,4-6,8,12,14H,7,9,13H2,2H3
InChIKeyAAWPKVYENSCLFB-UHFFFAOYSA-N
XLogP0.92
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-propoxyphenyl)-N-prop-2-ynylethane-1,2-diamine
CID 65380972
1-(2,4-dimethoxyphenyl)-N-prop-2-ynylethane-1,2-diamine
CID 65381166
1-(3-methoxyphenyl)-N-propan-2-ylethane-1,2-diamine
CID 62066957
1-(2-methoxyphenyl)-N-prop-2-ynylethane-1,2-diamine
CID 65380773
1-(3-methoxyphenyl)ethane-1,2-diamine;dihydrochloride
CID 138109115
1-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 65378177
3-fluoro-2-(3-methoxyphenyl)propan-1-amine
CID 83817226
1-(4-propoxyphenyl)-N-prop-2-ynylethane-1,2-diamine
CID 65380164
N-but-2-ynyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107104677
N-ethynyl-1-(3-methoxyphenyl)ethanamine
CID 145298325
N-[(4-methoxyphenyl)-phenylmethyl]prop-2-yn-1-amine
CID 43235878
1-hept-1-yn-4-yl-3-methoxybenzene
CID 83928957

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-N-prop-2-ynylethane-1,2-diamine?
The IUPAC name of 1-(3-methoxyphenyl)-N-prop-2-ynylethane-1,2-diamine (CID 65381566) is 1-(3-methoxyphenyl)-N-prop-2-ynylethane-1,2-diamine.
What is the SMILES notation for 1-(3-methoxyphenyl)-N-prop-2-ynylethane-1,2-diamine?
The canonical SMILES for 1-(3-methoxyphenyl)-N-prop-2-ynylethane-1,2-diamine is C#CCNC(CN)c1cccc(OC)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-N-prop-2-ynylethane-1,2-diamine?
The InChIKey is AAWPKVYENSCLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-3-7-14-12(9-13)10-5-4-6-11(8-10)15-2/h1,4-6,8,12,14H,7,9,13H2,2H3.
What are the key properties of 1-(3-methoxyphenyl)-N-prop-2-ynylethane-1,2-diamine?
1-(3-methoxyphenyl)-N-prop-2-ynylethane-1,2-diamine has a molecular weight of 204.27 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-N-prop-2-ynylethane-1,2-diamine is sourced from PubChem (CID 65381566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).