N,N'-dimethyl-N-(1-methylazetidin-3-yl)-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine;ethane

C21H45N3 — CID 142368617

IUPACN,N'-dimethyl-N-(1-methylazetidin-3-yl)-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine;ethane
SMILESCC.CC.CC.CC1=CC=C(N(C)CCN(C)C2CN(C)C2)CC1
InChIInChI=1S/C15H27N3.3C2H6/c1-13-5-7-14(8-6-13)17(3)9-10-18(4)15-11-16(2)12-15;3*1-2/h5,7,15H,6,8-12H2,1-4H3;3*1-2H3
InChIKeyMXDVORAZGUUZPY-UHFFFAOYSA-N
MW339.61 g/mol
LogP4.87
Rot. Bonds5

About N,N'-dimethyl-N-(1-methylazetidin-3-yl)-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine;ethane

N,N'-dimethyl-N-(1-methylazetidin-3-yl)-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine;ethane (PubChem CID 142368617) has the molecular formula C21H45N3 and a molecular weight of 339.61 g/mol. Its IUPAC name is N,N'-dimethyl-N-(1-methylazetidin-3-yl)-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine;ethane.

Molecular Properties

Compound NameN,N'-dimethyl-N-(1-methylazetidin-3-yl)-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine;ethane
PubChem CID142368617
Molecular FormulaC21H45N3
Molecular Weight339.61 g/mol
Exact Mass339.36
IUPAC NameN,N'-dimethyl-N-(1-methylazetidin-3-yl)-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine;ethane
SMILESCC.CC.CC.CC1=CC=C(N(C)CCN(C)C2CN(C)C2)CC1
InChIInChI=1S/C15H27N3.3C2H6/c1-13-5-7-14(8-6-13)17(3)9-10-18(4)15-11-16(2)12-15;3*1-2/h5,7,15H,6,8-12H2,1-4H3;3*1-2H3
InChIKeyMXDVORAZGUUZPY-UHFFFAOYSA-N
XLogP4.87
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.61
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-Tert-butylazetidin-3-yl)-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperazine
CID 142022935
5-[2-(3-Fluoroazetidin-1-yl)ethyl]-4-methyl-2-methylidene-1-propan-2-ylpyridine
CID 157256737
1,2-Dimethyl-4-(4-methylcyclohexa-1,3-dien-1-yl)piperazine
CID 68344064
N,N,N'-trimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine
CID 88991198
1-(6-hexyl-5-methyl-2H-pyridin-1-yl)-N,N-dimethylazetidin-3-amine
CID 90845625
N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(1-propan-2-ylazetidin-3-yl)methyl]ethane-1,2-diamine;ethane
CID 142367640
(3S)-N,N-dimethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine;ethane
CID 142367838
ethane;N-(1-ethylazetidin-3-yl)-N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine
CID 142386287
N-(1-ethylazetidin-3-yl)-N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine
CID 142386288
N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-(1-propan-2-ylazetidin-3-yl)ethane-1,2-diamine;ethane
CID 142390278
N,N'-dimethyl-N-(1-methylazetidin-3-yl)-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine;ethane
CID 142390671
(3R)-N,N-dimethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine;ethane
CID 142390684

Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N-(1-methylazetidin-3-yl)-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine;ethane?
The IUPAC name of N,N'-dimethyl-N-(1-methylazetidin-3-yl)-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine;ethane (CID 142368617) is N,N'-dimethyl-N-(1-methylazetidin-3-yl)-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine;ethane.
What is the SMILES notation for N,N'-dimethyl-N-(1-methylazetidin-3-yl)-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine;ethane?
The canonical SMILES for N,N'-dimethyl-N-(1-methylazetidin-3-yl)-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine;ethane is CC.CC.CC.CC1=CC=C(N(C)CCN(C)C2CN(C)C2)CC1.
What is the InChIKey of N,N'-dimethyl-N-(1-methylazetidin-3-yl)-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine;ethane?
The InChIKey is MXDVORAZGUUZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3.3C2H6/c1-13-5-7-14(8-6-13)17(3)9-10-18(4)15-11-16(2)12-15;3*1-2/h5,7,15H,6,8-12H2,1-4H3;3*1-2H3.
What are the key properties of N,N'-dimethyl-N-(1-methylazetidin-3-yl)-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine;ethane?
N,N'-dimethyl-N-(1-methylazetidin-3-yl)-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine;ethane has a molecular weight of 339.61 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N-(1-methylazetidin-3-yl)-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine;ethane is sourced from PubChem (CID 142368617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).