1-[4-(4-methoxycyclohexyl)butyl]-3-methylpyrrolidine

C16H31NO — CID 175626996

IUPAC1-[4-(4-methoxycyclohexyl)butyl]-3-methylpyrrolidine
SMILESCOC1CCC(CCCCN2CCC(C)C2)CC1
InChIInChI=1S/C16H31NO/c1-14-10-12-17(13-14)11-4-3-5-15-6-8-16(18-2)9-7-15/h14-16H,3-13H2,1-2H3
InChIKeyXRMFCPNKGIXEHP-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.70
Rot. Bonds6

About 1-[4-(4-methoxycyclohexyl)butyl]-3-methylpyrrolidine

1-[4-(4-methoxycyclohexyl)butyl]-3-methylpyrrolidine (PubChem CID 175626996) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 1-[4-(4-methoxycyclohexyl)butyl]-3-methylpyrrolidine.

Molecular Properties

Compound Name1-[4-(4-methoxycyclohexyl)butyl]-3-methylpyrrolidine
PubChem CID175626996
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name1-[4-(4-methoxycyclohexyl)butyl]-3-methylpyrrolidine
SMILESCOC1CCC(CCCCN2CCC(C)C2)CC1
InChIInChI=1S/C16H31NO/c1-14-10-12-17(13-14)11-4-3-5-15-6-8-16(18-2)9-7-15/h14-16H,3-13H2,1-2H3
InChIKeyXRMFCPNKGIXEHP-UHFFFAOYSA-N
XLogP3.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.70
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

1-[3-(4-methoxycyclohexyl)propyl]-4-methylpiperazine
CID 170569555
4-[3-(3-methoxypyrrolidin-1-yl)propyl]piperidine
CID 103534757
(2R)-1-[4-(4-methoxycyclohexyl)butyl]-2-methyl-4-propan-2-ylpiperazine
CID 175636165
1-[4-(4-methoxycyclohexyl)butyl]-4-methyl-2-(trifluoromethyl)piperazine
CID 175626820
1-(cyclopropylmethyl)-3-methylpyrrolidine
CID 66698418
(3S)-1-[2-(3-methoxyazetidin-1-yl)ethyl]-3-methylpiperidine
CID 66580780
4-(3-methoxypyrrolidin-1-yl)butan-1-amine
CID 69155262
6-(3-methoxypyrrolidin-1-yl)hexane-1-thiol
CID 103541634
6-(3-methoxypyrrolidin-1-yl)hexan-2-amine
CID 103532346
1-hexyl-3-methylpyrrolidine;trifluoromethanesulfonic acid
CID 175874968
1-[2-(3-methylpyrrolidin-1-yl)ethyl]piperidin-4-amine
CID 79328360
3-butyl-1-hexylpyrrolidine
CID 171570679

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxycyclohexyl)butyl]-3-methylpyrrolidine?
The IUPAC name of 1-[4-(4-methoxycyclohexyl)butyl]-3-methylpyrrolidine (CID 175626996) is 1-[4-(4-methoxycyclohexyl)butyl]-3-methylpyrrolidine.
What is the SMILES notation for 1-[4-(4-methoxycyclohexyl)butyl]-3-methylpyrrolidine?
The canonical SMILES for 1-[4-(4-methoxycyclohexyl)butyl]-3-methylpyrrolidine is COC1CCC(CCCCN2CCC(C)C2)CC1.
What is the InChIKey of 1-[4-(4-methoxycyclohexyl)butyl]-3-methylpyrrolidine?
The InChIKey is XRMFCPNKGIXEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-14-10-12-17(13-14)11-4-3-5-15-6-8-16(18-2)9-7-15/h14-16H,3-13H2,1-2H3.
What are the key properties of 1-[4-(4-methoxycyclohexyl)butyl]-3-methylpyrrolidine?
1-[4-(4-methoxycyclohexyl)butyl]-3-methylpyrrolidine has a molecular weight of 253.43 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxycyclohexyl)butyl]-3-methylpyrrolidine is sourced from PubChem (CID 175626996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).