N',N'-dimethyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine

C12H22N2 — CID 142068069

IUPACN',N'-dimethyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine
SMILESCC1=CCC(CNCCN(C)C)C=C1
InChIInChI=1S/C12H22N2/c1-11-4-6-12(7-5-11)10-13-8-9-14(2)3/h4-6,12-13H,7-10H2,1-3H3
InChIKeyYFNWHPKYMWEADH-UHFFFAOYSA-N
MW194.32 g/mol
LogP1.66
Rot. Bonds5

About N',N'-dimethyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine

N',N'-dimethyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine (PubChem CID 142068069) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is N',N'-dimethyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine
PubChem CID142068069
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC NameN',N'-dimethyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine
SMILESCC1=CCC(CNCCN(C)C)C=C1
InChIInChI=1S/C12H22N2/c1-11-4-6-12(7-5-11)10-13-8-9-14(2)3/h4-6,12-13H,7-10H2,1-3H3
InChIKeyYFNWHPKYMWEADH-UHFFFAOYSA-N
XLogP1.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(1,4,8,11-Tetrazacyclotetradec-1-ylmethyl)cyclohexa-1,5-dien-1-yl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 49768918
Chlororuthenium(2+); 1-isopropyl-4-methyl-benzene-5-ide; methyl-[2-(methylamino)ethyl]azanide
CID 86574474
N-[4-(1-aminoethyl)-6-(fluoromethyl)cyclohexa-2,4-dien-1-yl]-N',N'-diethylethane-1,2-diamine
CID 129289920
1-[4-[[Ethyl(methyl)amino]methyl]cyclohexa-1,5-dien-1-yl]-3-fluoropropan-2-amine
CID 129313214
N'-ethyl-N'-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-N-methylethane-1,2-diamine
CID 143181566
1-[3-(2-fluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-N-methylmethanamine
CID 170147060
p-Dimethyl-aminobenzyldiethylamine
CID 129806686
N'-[2-[(6-fluorocyclohexa-1,5-dien-1-yl)methylamino]ethyl]-N'-methylethane-1,2-diamine
CID 142951112
1-(Cyclohexa-2,4-dien-1-ylmethyl)piperazine
CID 23453941
1-cyclohexa-2,4-dien-1-yl-N-methylmethanamine
CID 58247709
1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methylpentane-1,2-diamine
CID 67990664
(2R)-2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-ethylpropan-1-amine
CID 68252585

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine (CID 142068069) is N',N'-dimethyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine is CC1=CCC(CNCCN(C)C)C=C1.
What is the InChIKey of N',N'-dimethyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine?
The InChIKey is YFNWHPKYMWEADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-11-4-6-12(7-5-11)10-13-8-9-14(2)3/h4-6,12-13H,7-10H2,1-3H3.
What are the key properties of N',N'-dimethyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine?
N',N'-dimethyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine has a molecular weight of 194.32 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 142068069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).