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

C17H31N3 — CID 142390279

IUPACN,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-(1-propan-2-ylazetidin-3-yl)ethane-1,2-diamine
SMILESCC1=CC=C(N(C)CCN(C)C2CN(C(C)C)C2)CC1
InChIInChI=1S/C17H31N3/c1-14(2)20-12-17(13-20)19(5)11-10-18(4)16-8-6-15(3)7-9-16/h6,8,14,17H,7,9-13H2,1-5H3
InChIKeyLJQHKPDGEILSJB-UHFFFAOYSA-N
MW277.46 g/mol
LogP2.57
Rot. Bonds6

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

N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-(1-propan-2-ylazetidin-3-yl)ethane-1,2-diamine (PubChem CID 142390279) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-(1-propan-2-ylazetidin-3-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-(1-propan-2-ylazetidin-3-yl)ethane-1,2-diamine
PubChem CID142390279
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC NameN,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-(1-propan-2-ylazetidin-3-yl)ethane-1,2-diamine
SMILESCC1=CC=C(N(C)CCN(C)C2CN(C(C)C)C2)CC1
InChIInChI=1S/C17H31N3/c1-14(2)20-12-17(13-20)19(5)11-10-18(4)16-8-6-15(3)7-9-16/h6,8,14,17H,7,9-13H2,1-5H3
InChIKeyLJQHKPDGEILSJB-UHFFFAOYSA-N
XLogP2.57
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-(1-propan-2-ylazetidin-3-yl)ethane-1,2-diamine with MolForge

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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-Methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)-2,3-dihydropyrazine
CID 59371108
1-Methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)piperazine
CID 59371110
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
1-[4-[(4E)-4-[(2Z)-2-ethenylpenta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-4-methylpiperazine
CID 137382270
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

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)ethane-1,2-diamine?
The IUPAC name of N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-(1-propan-2-ylazetidin-3-yl)ethane-1,2-diamine (CID 142390279) is N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-(1-propan-2-ylazetidin-3-yl)ethane-1,2-diamine.
What is the SMILES notation for N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-(1-propan-2-ylazetidin-3-yl)ethane-1,2-diamine?
The canonical SMILES for N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-(1-propan-2-ylazetidin-3-yl)ethane-1,2-diamine is CC1=CC=C(N(C)CCN(C)C2CN(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)ethane-1,2-diamine?
The InChIKey is LJQHKPDGEILSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-14(2)20-12-17(13-20)19(5)11-10-18(4)16-8-6-15(3)7-9-16/h6,8,14,17H,7,9-13H2,1-5H3.
What are the key properties of N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-(1-propan-2-ylazetidin-3-yl)ethane-1,2-diamine?
N,N'-dimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)-N-(1-propan-2-ylazetidin-3-yl)ethane-1,2-diamine has a molecular weight of 277.46 g/mol, XLogP of 2.57, 6 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)ethane-1,2-diamine is sourced from PubChem (CID 142390279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).