N-methyl-N-[[5-methyl-1-(5-methylheptyl)pyrrolidin-2-yl]methyl]cyclohexa-1,5-dien-1-amine

C21H38N2 — CID 134242689

IUPACN-methyl-N-[[5-methyl-1-(5-methylheptyl)pyrrolidin-2-yl]methyl]cyclohexa-1,5-dien-1-amine
SMILESCCC(C)CCCCN1C(C)CCC1CN(C)C1=CCCC=C1
InChIInChI=1S/C21H38N2/c1-5-18(2)11-9-10-16-23-19(3)14-15-21(23)17-22(4)20-12-7-6-8-13-20/h7,12-13,18-19,21H,5-6,8-11,14-17H2,1-4H3
InChIKeyWLCQWLNKYRPGHW-UHFFFAOYSA-N
MW318.55 g/mol
LogP5.22
Rot. Bonds9

About N-methyl-N-[[5-methyl-1-(5-methylheptyl)pyrrolidin-2-yl]methyl]cyclohexa-1,5-dien-1-amine

N-methyl-N-[[5-methyl-1-(5-methylheptyl)pyrrolidin-2-yl]methyl]cyclohexa-1,5-dien-1-amine (PubChem CID 134242689) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is N-methyl-N-[[5-methyl-1-(5-methylheptyl)pyrrolidin-2-yl]methyl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-methyl-N-[[5-methyl-1-(5-methylheptyl)pyrrolidin-2-yl]methyl]cyclohexa-1,5-dien-1-amine
PubChem CID134242689
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC NameN-methyl-N-[[5-methyl-1-(5-methylheptyl)pyrrolidin-2-yl]methyl]cyclohexa-1,5-dien-1-amine
SMILESCCC(C)CCCCN1C(C)CCC1CN(C)C1=CCCC=C1
InChIInChI=1S/C21H38N2/c1-5-18(2)11-9-10-16-23-19(3)14-15-21(23)17-22(4)20-12-7-6-8-13-20/h7,12-13,18-19,21H,5-6,8-11,14-17H2,1-4H3
InChIKeyWLCQWLNKYRPGHW-UHFFFAOYSA-N
XLogP5.22
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 175611923
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CID 129801330
3,4-Diethyl-1-methyl-2,3,3a,4-tetrahydroindole
CID 20231131
4-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-1-yl)-4H-quinolizine
CID 57323930
1,2-Dimethyl-2,3,3a,4-tetrahydroindole
CID 68617750
1-cyclohexa-1,5-dien-1-yl-N-[(4-methylcyclohex-3-en-1-yl)methyl]pyrrolidin-3-amine
CID 70191024
1-cyclohexa-1,5-dien-1-yl-N-[(4-methylcyclohexyl)methyl]pyrrolidin-3-amine
CID 70837114
2-Cyclohexa-2,4-dien-1-yl-1-methylpyrrolidine
CID 88997226
2,5-bis(ethenyl)-1-[(5Z,9Z,11Z)-11-methyltetradeca-1,5,9,11,13-pentaen-3-yl]-3,4-dipropyl-2,3-dihydropyrrole
CID 89223612
9-[(Z)-5-(4a,4b,8a,9a-tetrahydrocarbazol-9-yl)hex-2-enyl]-3,4,4b,8a-tetrahydrocarbazole
CID 90160739
N,N-bis(2-ethylhexyl)-1,2,6-trimethyl-2H-pyridin-4-amine
CID 118457573
Dimethyl-[2-[methyl(3-methylidenehexa-1,4-dien-2-yl)amino]ethyl]-(2-propan-2-ylhexyl)azanium
CID 123528720

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[5-methyl-1-(5-methylheptyl)pyrrolidin-2-yl]methyl]cyclohexa-1,5-dien-1-amine?
The IUPAC name of N-methyl-N-[[5-methyl-1-(5-methylheptyl)pyrrolidin-2-yl]methyl]cyclohexa-1,5-dien-1-amine (CID 134242689) is N-methyl-N-[[5-methyl-1-(5-methylheptyl)pyrrolidin-2-yl]methyl]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-methyl-N-[[5-methyl-1-(5-methylheptyl)pyrrolidin-2-yl]methyl]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-methyl-N-[[5-methyl-1-(5-methylheptyl)pyrrolidin-2-yl]methyl]cyclohexa-1,5-dien-1-amine is CCC(C)CCCCN1C(C)CCC1CN(C)C1=CCCC=C1.
What is the InChIKey of N-methyl-N-[[5-methyl-1-(5-methylheptyl)pyrrolidin-2-yl]methyl]cyclohexa-1,5-dien-1-amine?
The InChIKey is WLCQWLNKYRPGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2/c1-5-18(2)11-9-10-16-23-19(3)14-15-21(23)17-22(4)20-12-7-6-8-13-20/h7,12-13,18-19,21H,5-6,8-11,14-17H2,1-4H3.
What are the key properties of N-methyl-N-[[5-methyl-1-(5-methylheptyl)pyrrolidin-2-yl]methyl]cyclohexa-1,5-dien-1-amine?
N-methyl-N-[[5-methyl-1-(5-methylheptyl)pyrrolidin-2-yl]methyl]cyclohexa-1,5-dien-1-amine has a molecular weight of 318.55 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[5-methyl-1-(5-methylheptyl)pyrrolidin-2-yl]methyl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 134242689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).