N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(1-propan-2-ylazetidin-3-yl)methyl]ethane-1,2-diamine;ethane

C20H39N3 — CID 142367640

IUPACN,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(1-propan-2-ylazetidin-3-yl)methyl]ethane-1,2-diamine;ethane
SMILESCC.CC1=CC=C(N(C)CCN(C)CC2CN(C(C)C)C2)CC1
InChIInChI=1S/C18H33N3.C2H6/c1-15(2)21-13-17(14-21)12-19(4)10-11-20(5)18-8-6-16(3)7-9-18;1-2/h6,8,15,17H,7,9-14H2,1-5H3;1-2H3
InChIKeyUMROHZKZRYJQBY-UHFFFAOYSA-N
MW321.55 g/mol
LogP3.84
Rot. Bonds7

About N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(1-propan-2-ylazetidin-3-yl)methyl]ethane-1,2-diamine;ethane

N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(1-propan-2-ylazetidin-3-yl)methyl]ethane-1,2-diamine;ethane (PubChem CID 142367640) has the molecular formula C20H39N3 and a molecular weight of 321.55 g/mol. Its IUPAC name is N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(1-propan-2-ylazetidin-3-yl)methyl]ethane-1,2-diamine;ethane.

Molecular Properties

Compound NameN,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(1-propan-2-ylazetidin-3-yl)methyl]ethane-1,2-diamine;ethane
PubChem CID142367640
Molecular FormulaC20H39N3
Molecular Weight321.55 g/mol
Exact Mass321.31
IUPAC NameN,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(1-propan-2-ylazetidin-3-yl)methyl]ethane-1,2-diamine;ethane
SMILESCC.CC1=CC=C(N(C)CCN(C)CC2CN(C(C)C)C2)CC1
InChIInChI=1S/C18H33N3.C2H6/c1-15(2)21-13-17(14-21)12-19(4)10-11-20(5)18-8-6-16(3)7-9-18;1-2/h6,8,15,17H,7,9-14H2,1-5H3;1-2H3
InChIKeyUMROHZKZRYJQBY-UHFFFAOYSA-N
XLogP3.84
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.55
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N,N'-trimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine
CID 88991198
(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
(3R)-N,N-dimethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine;ethane
CID 142390684
ethane;N,N,N'-trimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine
CID 143416777
N-ethenyl-N-[1-(5-ethenyl-2,3-dimethyl-4-methylidene-1-pyridinyl)butan-2-yl]pentan-2-amine
CID 146239913
N-ethyl-N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine
CID 148447014
N,N'-dimethyl-N-[(1-methylazetidin-3-yl)methyl]-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine;ethane
CID 153544386

Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(1-propan-2-ylazetidin-3-yl)methyl]ethane-1,2-diamine;ethane?
The IUPAC name of 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) is N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(1-propan-2-ylazetidin-3-yl)methyl]ethane-1,2-diamine;ethane.
What is the SMILES notation for N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(1-propan-2-ylazetidin-3-yl)methyl]ethane-1,2-diamine;ethane?
The canonical SMILES for N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(1-propan-2-ylazetidin-3-yl)methyl]ethane-1,2-diamine;ethane is CC.CC1=CC=C(N(C)CCN(C)CC2CN(C(C)C)C2)CC1.
What is the InChIKey of N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(1-propan-2-ylazetidin-3-yl)methyl]ethane-1,2-diamine;ethane?
The InChIKey is UMROHZKZRYJQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3.C2H6/c1-15(2)21-13-17(14-21)12-19(4)10-11-20(5)18-8-6-16(3)7-9-18;1-2/h6,8,15,17H,7,9-14H2,1-5H3;1-2H3.
What are the key properties of N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(1-propan-2-ylazetidin-3-yl)methyl]ethane-1,2-diamine;ethane?
N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(1-propan-2-ylazetidin-3-yl)methyl]ethane-1,2-diamine;ethane has a molecular weight of 321.55 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(1-propan-2-ylazetidin-3-yl)methyl]ethane-1,2-diamine;ethane is sourced from PubChem (CID 142367640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).