N'-[(2-ethyl-4,4-dimethylcyclobut-2-en-1-yl)methyl]-N-methylethane-1,2-diamine

C12H24N2 — CID 91610358

IUPACN'-[(2-ethyl-4,4-dimethylcyclobut-2-en-1-yl)methyl]-N-methylethane-1,2-diamine
SMILESCCC1=CC(C)(C)C1CNCCNC
InChIInChI=1S/C12H24N2/c1-5-10-8-12(2,3)11(10)9-14-7-6-13-4/h8,11,13-14H,5-7,9H2,1-4H3
InChIKeyYULXRVUEROTFPG-UHFFFAOYSA-N
MW196.34 g/mol
LogP1.79
Rot. Bonds6

About N'-[(2-ethyl-4,4-dimethylcyclobut-2-en-1-yl)methyl]-N-methylethane-1,2-diamine

N'-[(2-ethyl-4,4-dimethylcyclobut-2-en-1-yl)methyl]-N-methylethane-1,2-diamine (PubChem CID 91610358) has the molecular formula C12H24N2 and a molecular weight of 196.34 g/mol. Its IUPAC name is N'-[(2-ethyl-4,4-dimethylcyclobut-2-en-1-yl)methyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2-ethyl-4,4-dimethylcyclobut-2-en-1-yl)methyl]-N-methylethane-1,2-diamine
PubChem CID91610358
Molecular FormulaC12H24N2
Molecular Weight196.34 g/mol
Exact Mass196.19
IUPAC NameN'-[(2-ethyl-4,4-dimethylcyclobut-2-en-1-yl)methyl]-N-methylethane-1,2-diamine
SMILESCCC1=CC(C)(C)C1CNCCNC
InChIInChI=1S/C12H24N2/c1-5-10-8-12(2,3)11(10)9-14-7-6-13-4/h8,11,13-14H,5-7,9H2,1-4H3
InChIKeyYULXRVUEROTFPG-UHFFFAOYSA-N
XLogP1.79
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,7-Dimethyloct-6-enyl)piperazine
CID 85783988
N-{[(1s,5r)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}ethane-1,2-diamine
CID 129747820
N-[2-(1-Aziridinyl)ethyl]-3,7-dimethyl-6-octen-1-amine
CID 541471
N'-(cyclohex-3-en-1-ylmethyl)ethane-1,2-diamine
CID 60888727
N',N'-diethyl-N-[(6-methylcyclohex-3-en-1-yl)methyl]ethane-1,2-diamine
CID 67702046
3,3-Dimethyl-4-(5-methylhex-4-en-2-yl)piperidine
CID 68099808
2-cyclobutyl-N-[2-(2-ethylcyclobut-2-en-1-yl)ethyl]ethanamine
CID 71192890
1-(5-ethyl-4,6-dimethyl-1,2,3,4,5,8-hexahydroazocin-8-yl)-N-methylethanamine
CID 123204567
N-ethyl-4,5-dimethyl-3-methylideneoct-6-en-1-amine
CID 123282786
2-ethyl-N-methyl-3-propylhept-3-ene-1,7-diamine
CID 123551471
N-methyl-3-(4-methylcyclobut-2-en-1-yl)butan-1-amine
CID 123670727
N-methyl-2-(2-methylcyclobut-2-en-1-yl)propan-1-amine
CID 123896801

Frequently Asked Questions

What is the IUPAC name of N'-[(2-ethyl-4,4-dimethylcyclobut-2-en-1-yl)methyl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[(2-ethyl-4,4-dimethylcyclobut-2-en-1-yl)methyl]-N-methylethane-1,2-diamine (CID 91610358) is N'-[(2-ethyl-4,4-dimethylcyclobut-2-en-1-yl)methyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[(2-ethyl-4,4-dimethylcyclobut-2-en-1-yl)methyl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[(2-ethyl-4,4-dimethylcyclobut-2-en-1-yl)methyl]-N-methylethane-1,2-diamine is CCC1=CC(C)(C)C1CNCCNC.
What is the InChIKey of N'-[(2-ethyl-4,4-dimethylcyclobut-2-en-1-yl)methyl]-N-methylethane-1,2-diamine?
The InChIKey is YULXRVUEROTFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2/c1-5-10-8-12(2,3)11(10)9-14-7-6-13-4/h8,11,13-14H,5-7,9H2,1-4H3.
What are the key properties of N'-[(2-ethyl-4,4-dimethylcyclobut-2-en-1-yl)methyl]-N-methylethane-1,2-diamine?
N'-[(2-ethyl-4,4-dimethylcyclobut-2-en-1-yl)methyl]-N-methylethane-1,2-diamine has a molecular weight of 196.34 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-ethyl-4,4-dimethylcyclobut-2-en-1-yl)methyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 91610358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).