N-(azetidin-3-yl)-N'-(2-methoxycyclohexa-1,3-dien-1-yl)-N,N'-dimethylethane-1,2-diamine

C14H25N3O — CID 142022928

IUPACN-(azetidin-3-yl)-N'-(2-methoxycyclohexa-1,3-dien-1-yl)-N,N'-dimethylethane-1,2-diamine
SMILESCOC1=C(N(C)CCN(C)C2CNC2)CCC=C1
InChIInChI=1S/C14H25N3O/c1-16(12-10-15-11-12)8-9-17(2)13-6-4-5-7-14(13)18-3/h5,7,12,15H,4,6,8-11H2,1-3H3
InChIKeyTZNGJGWOPVXOGK-UHFFFAOYSA-N
MW251.37 g/mol
LogP1.03
Rot. Bonds6

About N-(azetidin-3-yl)-N'-(2-methoxycyclohexa-1,3-dien-1-yl)-N,N'-dimethylethane-1,2-diamine

N-(azetidin-3-yl)-N'-(2-methoxycyclohexa-1,3-dien-1-yl)-N,N'-dimethylethane-1,2-diamine (PubChem CID 142022928) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is N-(azetidin-3-yl)-N'-(2-methoxycyclohexa-1,3-dien-1-yl)-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-(azetidin-3-yl)-N'-(2-methoxycyclohexa-1,3-dien-1-yl)-N,N'-dimethylethane-1,2-diamine
PubChem CID142022928
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC NameN-(azetidin-3-yl)-N'-(2-methoxycyclohexa-1,3-dien-1-yl)-N,N'-dimethylethane-1,2-diamine
SMILESCOC1=C(N(C)CCN(C)C2CNC2)CCC=C1
InChIInChI=1S/C14H25N3O/c1-16(12-10-15-11-12)8-9-17(2)13-6-4-5-7-14(13)18-3/h5,7,12,15H,4,6,8-11H2,1-3H3
InChIKeyTZNGJGWOPVXOGK-UHFFFAOYSA-N
XLogP1.03
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-Ethoxycyclohexa-1,3-dien-1-yl)piperazine
CID 70790710
1-(3-Methoxycyclohexa-2,4-dien-1-yl)piperazine
CID 89793124
N'-(2-methoxycyclohexa-1,3-dien-1-yl)-N,N'-dimethylethane-1,2-diamine
CID 130281454
Ethane;1-(3-methoxycyclohexa-2,4-dien-1-yl)piperazine
CID 142256489
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylcyclohexa-1,3-diene-1,4-diamine
CID 144631176
4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N,4-N-dimethylcyclohexa-1,3-diene-1,4-diamine
CID 144692979
N'-(3-methoxycyclohexa-1,3-dien-1-yl)-N,N'-dimethylethane-1,2-diamine
CID 145360702

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-N'-(2-methoxycyclohexa-1,3-dien-1-yl)-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N-(azetidin-3-yl)-N'-(2-methoxycyclohexa-1,3-dien-1-yl)-N,N'-dimethylethane-1,2-diamine (CID 142022928) is N-(azetidin-3-yl)-N'-(2-methoxycyclohexa-1,3-dien-1-yl)-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-(azetidin-3-yl)-N'-(2-methoxycyclohexa-1,3-dien-1-yl)-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-(azetidin-3-yl)-N'-(2-methoxycyclohexa-1,3-dien-1-yl)-N,N'-dimethylethane-1,2-diamine is COC1=C(N(C)CCN(C)C2CNC2)CCC=C1.
What is the InChIKey of N-(azetidin-3-yl)-N'-(2-methoxycyclohexa-1,3-dien-1-yl)-N,N'-dimethylethane-1,2-diamine?
The InChIKey is TZNGJGWOPVXOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-16(12-10-15-11-12)8-9-17(2)13-6-4-5-7-14(13)18-3/h5,7,12,15H,4,6,8-11H2,1-3H3.
What are the key properties of N-(azetidin-3-yl)-N'-(2-methoxycyclohexa-1,3-dien-1-yl)-N,N'-dimethylethane-1,2-diamine?
N-(azetidin-3-yl)-N'-(2-methoxycyclohexa-1,3-dien-1-yl)-N,N'-dimethylethane-1,2-diamine has a molecular weight of 251.37 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-N'-(2-methoxycyclohexa-1,3-dien-1-yl)-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 142022928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).