(3S)-N,N-dimethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine;ethane

C17H34N2 — CID 142367838

IUPAC(3S)-N,N-dimethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine;ethane
SMILESCC.CC.CC1=CC=C(N2CC[C@H](N(C)C)C2)CC1
InChIInChI=1S/C13H22N2.2C2H6/c1-11-4-6-12(7-5-11)15-9-8-13(10-15)14(2)3;2*1-2/h4,6,13H,5,7-10H2,1-3H3;2*1-2H3/t13-;;/m0../s1
InChIKeyTYRXTAWBQNAXQG-GXKRWWSZSA-N
MW266.47 g/mol
LogP4.30
Rot. Bonds2

About (3S)-N,N-dimethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine;ethane

(3S)-N,N-dimethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine;ethane (PubChem CID 142367838) has the molecular formula C17H34N2 and a molecular weight of 266.47 g/mol. Its IUPAC name is (3S)-N,N-dimethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine;ethane.

Molecular Properties

Compound Name(3S)-N,N-dimethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine;ethane
PubChem CID142367838
Molecular FormulaC17H34N2
Molecular Weight266.47 g/mol
Exact Mass266.27
IUPAC Name(3S)-N,N-dimethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine;ethane
SMILESCC.CC.CC1=CC=C(N2CC[C@H](N(C)C)C2)CC1
InChIInChI=1S/C13H22N2.2C2H6/c1-11-4-6-12(7-5-11)15-9-8-13(10-15)14(2)3;2*1-2/h4,6,13H,5,7-10H2,1-3H3;2*1-2H3/t13-;;/m0../s1
InChIKeyTYRXTAWBQNAXQG-GXKRWWSZSA-N
XLogP4.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.47
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-3-pyrrolidin-1-ylpyrrolidine
CID 71172945
N,1-dimethyl-N-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-amine
CID 173168177
2,5-Dimethyl-1-(3-methylcyclohexa-1,3-dien-1-yl)pyrrolidine
CID 22733832
2-(4-methylcyclohexa-1,3-dien-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 68343870
N,N,N'-trimethyl-N'-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine
CID 88991198
1-(4-Methylcyclohexa-1,3-dien-1-yl)pyrrolidine
CID 89192377
N-ethyl-4-methyl-N-(2-pyrrolidin-1-ylethyl)hepta-2,4,6-trien-2-amine
CID 90735926
N,N-dimethyl-1-[(4-methylcyclohexa-1,2,4-trien-1-yl)methyl]pyrrolidin-3-amine
CID 123462956
1-[(6Z,9Z,12Z,15Z,18Z)-henicosa-1,6,9,12,15,18-hexaen-2-yl]-N-methyl-N-[1-(1-methyl-2H-pyridin-3-yl)ethenyl]pyrrolidin-3-amine
CID 130374641
1-[(4Z,5E)-4-ethylidene-5-[(3E,5Z)-3-methylhepta-3,5-dien-2-ylidene]-3-methylidenecyclohexen-1-yl]pyrrolidine
CID 138457916
N,1-dimethyl-N-[(2Z)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-3-amine
CID 138654811
(3E,5R)-1-ethyl-3-ethylidene-5-methyl-2-methylidenepyrrolidine
CID 138726527

Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-dimethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine;ethane?
The IUPAC name of (3S)-N,N-dimethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine;ethane (CID 142367838) is (3S)-N,N-dimethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine;ethane.
What is the SMILES notation for (3S)-N,N-dimethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine;ethane?
The canonical SMILES for (3S)-N,N-dimethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine;ethane is CC.CC.CC1=CC=C(N2CC[C@H](N(C)C)C2)CC1.
What is the InChIKey of (3S)-N,N-dimethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine;ethane?
The InChIKey is TYRXTAWBQNAXQG-GXKRWWSZSA-N. The full InChI is InChI=1S/C13H22N2.2C2H6/c1-11-4-6-12(7-5-11)15-9-8-13(10-15)14(2)3;2*1-2/h4,6,13H,5,7-10H2,1-3H3;2*1-2H3/t13-;;/m0../s1.
What are the key properties of (3S)-N,N-dimethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine;ethane?
(3S)-N,N-dimethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine;ethane has a molecular weight of 266.47 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-dimethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine;ethane is sourced from PubChem (CID 142367838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).