2-(4-butoxyphenyl)-1-methylpyrrolidine;methane

C16H27NO — CID 159295840

IUPAC2-(4-butoxyphenyl)-1-methylpyrrolidine;methane
SMILESC.CCCCOc1ccc(C2CCCN2C)cc1
InChIInChI=1S/C15H23NO.CH4/c1-3-4-12-17-14-9-7-13(8-10-14)15-6-5-11-16(15)2;/h7-10,15H,3-6,11-12H2,1-2H3;1H4
InChIKeyLARZWIVUUBVUMB-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.27
Rot. Bonds5

About 2-(4-butoxyphenyl)-1-methylpyrrolidine;methane

2-(4-butoxyphenyl)-1-methylpyrrolidine;methane (PubChem CID 159295840) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-1-methylpyrrolidine;methane.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-1-methylpyrrolidine;methane
PubChem CID159295840
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name2-(4-butoxyphenyl)-1-methylpyrrolidine;methane
SMILESC.CCCCOc1ccc(C2CCCN2C)cc1
InChIInChI=1S/C15H23NO.CH4/c1-3-4-12-17-14-9-7-13(8-10-14)15-6-5-11-16(15)2;/h7-10,15H,3-6,11-12H2,1-2H3;1H4
InChIKeyLARZWIVUUBVUMB-UHFFFAOYSA-N
XLogP4.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.27
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

(2S)-2-(4-methoxyphenyl)-1-methylpyrrolidine
CID 92850085
10-[4-[4-(1-methylpyrrolidin-2-yl)phenoxy]butyl]phenothiazine
CID 102217119
2-[4-(4-methoxyphenoxy)phenyl]-1-methylpyrrolidine
CID 54238454
1-methyl-2-[2,4,6-tri(icosoxy)phenyl]pyrrolidine
CID 102045415
4-(4-butoxyphenyl)-1-propylpiperidine
CID 57387305
1-methyl-2-(4-propoxyphenyl)piperazine
CID 82290917
N-butyl-5-(1-methylpyrrolidin-2-yl)pyridin-2-amine
CID 102540283
2-(4-fluorophenyl)-1-[(4-propoxyphenyl)methyl]pyrrolidine
CID 20895915
3-(6-butoxynaphthalen-2-yl)-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 145056901
N-carbamoyl-N-[4-(1-methylpyrrolidin-2-yl)phenyl]-pentoxyphosphonamidic acid
CID 70574266
(2R)-1-methyl-2-(4-propan-2-ylphenyl)pyrrolidine
CID 134254909
1-cyclohexyl-4-heptoxybenzene
CID 56628106

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-1-methylpyrrolidine;methane?
The IUPAC name of 2-(4-butoxyphenyl)-1-methylpyrrolidine;methane (CID 159295840) is 2-(4-butoxyphenyl)-1-methylpyrrolidine;methane.
What is the SMILES notation for 2-(4-butoxyphenyl)-1-methylpyrrolidine;methane?
The canonical SMILES for 2-(4-butoxyphenyl)-1-methylpyrrolidine;methane is C.CCCCOc1ccc(C2CCCN2C)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-1-methylpyrrolidine;methane?
The InChIKey is LARZWIVUUBVUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO.CH4/c1-3-4-12-17-14-9-7-13(8-10-14)15-6-5-11-16(15)2;/h7-10,15H,3-6,11-12H2,1-2H3;1H4.
What are the key properties of 2-(4-butoxyphenyl)-1-methylpyrrolidine;methane?
2-(4-butoxyphenyl)-1-methylpyrrolidine;methane has a molecular weight of 249.40 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-1-methylpyrrolidine;methane is sourced from PubChem (CID 159295840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).