N,N-dimethyl-1-[(4-methylcyclohexa-1,2,4-trien-1-yl)methyl]pyrrolidin-3-amine

C14H22N2 — CID 123462956

IUPACN,N-dimethyl-1-[(4-methylcyclohexa-1,2,4-trien-1-yl)methyl]pyrrolidin-3-amine
SMILESCC1=CCC(CN2CCC(N(C)C)C2)=C=C1
InChIInChI=1S/C14H22N2/c1-12-4-6-13(7-5-12)10-16-9-8-14(11-16)15(2)3/h4-5,14H,6,8-11H2,1-3H3
InChIKeyLBEQQJBXEPMPSR-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.05
Rot. Bonds3

About N,N-dimethyl-1-[(4-methylcyclohexa-1,2,4-trien-1-yl)methyl]pyrrolidin-3-amine

N,N-dimethyl-1-[(4-methylcyclohexa-1,2,4-trien-1-yl)methyl]pyrrolidin-3-amine (PubChem CID 123462956) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is N,N-dimethyl-1-[(4-methylcyclohexa-1,2,4-trien-1-yl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-[(4-methylcyclohexa-1,2,4-trien-1-yl)methyl]pyrrolidin-3-amine
PubChem CID123462956
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC NameN,N-dimethyl-1-[(4-methylcyclohexa-1,2,4-trien-1-yl)methyl]pyrrolidin-3-amine
SMILESCC1=CCC(CN2CCC(N(C)C)C2)=C=C1
InChIInChI=1S/C14H22N2/c1-12-4-6-13(7-5-12)10-16-9-8-14(11-16)15(2)3/h4-5,14H,6,8-11H2,1-3H3
InChIKeyLBEQQJBXEPMPSR-UHFFFAOYSA-N
XLogP2.05
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluorocyclohexa-1,5-dien-1-yl)-N,N-dimethylpyrrolidin-3-amine
CID 141126804
1-(7-ethyl-3-fluoro-5-methylcyclohepta-1,2,4,6-tetraen-1-yl)-N,N-dimethylpyrrolidin-3-amine
CID 146247173
1-(2-ethyl-6-fluorocyclohepta-2,4,6-trien-1-yl)-N,N-dimethylpyrrolidin-3-amine
CID 146247326
1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 163683081
(3R,4S)-1-[(2E,3E)-2-butan-2-ylidene-3-fluorohexa-3,5-dienyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 166885636
(2S,3R)-N,N,1,2,5-pentamethyl-3,6-dihydro-2H-pyridin-3-amine
CID 59885942
(7aR)-1,6-dimethyl-3,5,7,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine
CID 60068247
(7aS)-1,6-dimethyl-3,5,7,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine
CID 60068249
1-methyl-5-(1-methylpyrrolidin-2-yl)-3,6-dihydro-2H-pyridine
CID 66930868
1-Methyl-5-propan-2-yl-2,4,6,6a-tetrahydropyrrolo[3,4-b]pyrrole
CID 68033292
1,5-Dimethyl-2,4,6,6a-tetrahydropyrrolo[3,4-b]pyrrole
CID 68033333
1-[[4-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 70920211

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[(4-methylcyclohexa-1,2,4-trien-1-yl)methyl]pyrrolidin-3-amine?
The IUPAC name of N,N-dimethyl-1-[(4-methylcyclohexa-1,2,4-trien-1-yl)methyl]pyrrolidin-3-amine (CID 123462956) is N,N-dimethyl-1-[(4-methylcyclohexa-1,2,4-trien-1-yl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for N,N-dimethyl-1-[(4-methylcyclohexa-1,2,4-trien-1-yl)methyl]pyrrolidin-3-amine?
The canonical SMILES for N,N-dimethyl-1-[(4-methylcyclohexa-1,2,4-trien-1-yl)methyl]pyrrolidin-3-amine is CC1=CCC(CN2CCC(N(C)C)C2)=C=C1.
What is the InChIKey of N,N-dimethyl-1-[(4-methylcyclohexa-1,2,4-trien-1-yl)methyl]pyrrolidin-3-amine?
The InChIKey is LBEQQJBXEPMPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2/c1-12-4-6-13(7-5-12)10-16-9-8-14(11-16)15(2)3/h4-5,14H,6,8-11H2,1-3H3.
What are the key properties of N,N-dimethyl-1-[(4-methylcyclohexa-1,2,4-trien-1-yl)methyl]pyrrolidin-3-amine?
N,N-dimethyl-1-[(4-methylcyclohexa-1,2,4-trien-1-yl)methyl]pyrrolidin-3-amine has a molecular weight of 218.34 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[(4-methylcyclohexa-1,2,4-trien-1-yl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 123462956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).