N'-(4-ethynyl-3-methoxycyclohexa-1,3-dien-1-yl)-N,N,N'-trimethylethane-1,2-diamine

C14H22N2O — CID 144516230

IUPACN'-(4-ethynyl-3-methoxycyclohexa-1,3-dien-1-yl)-N,N,N'-trimethylethane-1,2-diamine
SMILESC#CC1=C(OC)C=C(N(C)CCN(C)C)CC1
InChIInChI=1S/C14H22N2O/c1-6-12-7-8-13(11-14(12)17-5)16(4)10-9-15(2)3/h1,11H,7-10H2,2-5H3
InChIKeyICCHMKCMGJAJDV-UHFFFAOYSA-N
MW234.34 g/mol
LogP1.69
Rot. Bonds5

About N'-(4-ethynyl-3-methoxycyclohexa-1,3-dien-1-yl)-N,N,N'-trimethylethane-1,2-diamine

N'-(4-ethynyl-3-methoxycyclohexa-1,3-dien-1-yl)-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 144516230) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is N'-(4-ethynyl-3-methoxycyclohexa-1,3-dien-1-yl)-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(4-ethynyl-3-methoxycyclohexa-1,3-dien-1-yl)-N,N,N'-trimethylethane-1,2-diamine
PubChem CID144516230
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC NameN'-(4-ethynyl-3-methoxycyclohexa-1,3-dien-1-yl)-N,N,N'-trimethylethane-1,2-diamine
SMILESC#CC1=C(OC)C=C(N(C)CCN(C)C)CC1
InChIInChI=1S/C14H22N2O/c1-6-12-7-8-13(11-14(12)17-5)16(4)10-9-15(2)3/h1,11H,7-10H2,2-5H3
InChIKeyICCHMKCMGJAJDV-UHFFFAOYSA-N
XLogP1.69
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N-(3-methoxycyclohexa-1,3-dien-1-yl)-1-N,2-N,2-trimethyl-1-N-pentan-3-ylpropane-1,2-diamine
CID 144662364
N'-(3-methoxy-4-methylcyclohexa-1,3-dien-1-yl)-N,N,N'-trimethylethane-1,2-diamine
CID 144773978

Frequently Asked Questions

What is the IUPAC name of N'-(4-ethynyl-3-methoxycyclohexa-1,3-dien-1-yl)-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-(4-ethynyl-3-methoxycyclohexa-1,3-dien-1-yl)-N,N,N'-trimethylethane-1,2-diamine (CID 144516230) is N'-(4-ethynyl-3-methoxycyclohexa-1,3-dien-1-yl)-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-(4-ethynyl-3-methoxycyclohexa-1,3-dien-1-yl)-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-(4-ethynyl-3-methoxycyclohexa-1,3-dien-1-yl)-N,N,N'-trimethylethane-1,2-diamine is C#CC1=C(OC)C=C(N(C)CCN(C)C)CC1.
What is the InChIKey of N'-(4-ethynyl-3-methoxycyclohexa-1,3-dien-1-yl)-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is ICCHMKCMGJAJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-6-12-7-8-13(11-14(12)17-5)16(4)10-9-15(2)3/h1,11H,7-10H2,2-5H3.
What are the key properties of N'-(4-ethynyl-3-methoxycyclohexa-1,3-dien-1-yl)-N,N,N'-trimethylethane-1,2-diamine?
N'-(4-ethynyl-3-methoxycyclohexa-1,3-dien-1-yl)-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 234.34 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-ethynyl-3-methoxycyclohexa-1,3-dien-1-yl)-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 144516230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).