N-[(4-methoxycyclohexa-1,4-dien-1-yl)methyl]-N',N'-dimethylethane-1,2-diamine

C12H22N2O — CID 91693893

IUPACN-[(4-methoxycyclohexa-1,4-dien-1-yl)methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCOC1=CCC(CNCCN(C)C)=CC1
InChIInChI=1S/C12H22N2O/c1-14(2)9-8-13-10-11-4-6-12(15-3)7-5-11/h4,7,13H,5-6,8-10H2,1-3H3
InChIKeyMHDPVTCZYHOTAO-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.39
Rot. Bonds6

About N-[(4-methoxycyclohexa-1,4-dien-1-yl)methyl]-N',N'-dimethylethane-1,2-diamine

N-[(4-methoxycyclohexa-1,4-dien-1-yl)methyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 91693893) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is N-[(4-methoxycyclohexa-1,4-dien-1-yl)methyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-methoxycyclohexa-1,4-dien-1-yl)methyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID91693893
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC NameN-[(4-methoxycyclohexa-1,4-dien-1-yl)methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCOC1=CCC(CNCCN(C)C)=CC1
InChIInChI=1S/C12H22N2O/c1-14(2)9-8-13-10-11-4-6-12(15-3)7-5-11/h4,7,13H,5-6,8-10H2,1-3H3
InChIKeyMHDPVTCZYHOTAO-UHFFFAOYSA-N
XLogP1.39
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxycyclohexa-1,4-dien-1-yl)methyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[(4-methoxycyclohexa-1,4-dien-1-yl)methyl]-N',N'-dimethylethane-1,2-diamine (CID 91693893) is N-[(4-methoxycyclohexa-1,4-dien-1-yl)methyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[(4-methoxycyclohexa-1,4-dien-1-yl)methyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[(4-methoxycyclohexa-1,4-dien-1-yl)methyl]-N',N'-dimethylethane-1,2-diamine is COC1=CCC(CNCCN(C)C)=CC1.
What is the InChIKey of N-[(4-methoxycyclohexa-1,4-dien-1-yl)methyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is MHDPVTCZYHOTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-14(2)9-8-13-10-11-4-6-12(15-3)7-5-11/h4,7,13H,5-6,8-10H2,1-3H3.
What are the key properties of N-[(4-methoxycyclohexa-1,4-dien-1-yl)methyl]-N',N'-dimethylethane-1,2-diamine?
N-[(4-methoxycyclohexa-1,4-dien-1-yl)methyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 210.32 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxycyclohexa-1,4-dien-1-yl)methyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 91693893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).