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

C20H41N3 — CID 156719905

IUPACethane;N-(1-ethylazetidin-3-yl)-N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine
SMILESCC.CC.CCN1CC(N(C)CCN(C)C2=CC=C(C)CC2)C1
InChIInChI=1S/C16H29N3.2C2H6/c1-5-19-12-16(13-19)18(4)11-10-17(3)15-8-6-14(2)7-9-15;2*1-2/h6,8,16H,5,7,9-13H2,1-4H3;2*1-2H3
InChIKeyQJXJEQYQPJDBEG-UHFFFAOYSA-N
MW323.57 g/mol
LogP4.23
Rot. Bonds6

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

ethane;N-(1-ethylazetidin-3-yl)-N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine (PubChem CID 156719905) has the molecular formula C20H41N3 and a molecular weight of 323.57 g/mol. Its IUPAC name is ethane;N-(1-ethylazetidin-3-yl)-N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine.

Molecular Properties

Compound Nameethane;N-(1-ethylazetidin-3-yl)-N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine
PubChem CID156719905
Molecular FormulaC20H41N3
Molecular Weight323.57 g/mol
Exact Mass323.33
IUPAC Nameethane;N-(1-ethylazetidin-3-yl)-N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine
SMILESCC.CC.CCN1CC(N(C)CCN(C)C2=CC=C(C)CC2)C1
InChIInChI=1S/C16H29N3.2C2H6/c1-5-19-12-16(13-19)18(4)11-10-17(3)15-8-6-14(2)7-9-15;2*1-2/h6,8,16H,5,7,9-13H2,1-4H3;2*1-2H3
InChIKeyQJXJEQYQPJDBEG-UHFFFAOYSA-N
XLogP4.23
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.57
LogP ≤ 54.23
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
N,N'-dimethyl-N-(1-methylazetidin-3-yl)-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine;ethane
CID 142368617
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

Frequently Asked Questions

What is the IUPAC name of ethane;N-(1-ethylazetidin-3-yl)-N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine?
The IUPAC name of ethane;N-(1-ethylazetidin-3-yl)-N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine (CID 156719905) is ethane;N-(1-ethylazetidin-3-yl)-N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine.
What is the SMILES notation for ethane;N-(1-ethylazetidin-3-yl)-N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine?
The canonical SMILES for ethane;N-(1-ethylazetidin-3-yl)-N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine is CC.CC.CCN1CC(N(C)CCN(C)C2=CC=C(C)CC2)C1.
What is the InChIKey of ethane;N-(1-ethylazetidin-3-yl)-N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine?
The InChIKey is QJXJEQYQPJDBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3.2C2H6/c1-5-19-12-16(13-19)18(4)11-10-17(3)15-8-6-14(2)7-9-15;2*1-2/h6,8,16H,5,7,9-13H2,1-4H3;2*1-2H3.
What are the key properties of ethane;N-(1-ethylazetidin-3-yl)-N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine?
ethane;N-(1-ethylazetidin-3-yl)-N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine has a molecular weight of 323.57 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(1-ethylazetidin-3-yl)-N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine is sourced from PubChem (CID 156719905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).