[1-[(2-butoxy-5-chlorophenyl)methyl]pyrrolidin-3-yl]methanamine;ethane

C18H31ClN2O — CID 171625215

IUPAC[1-[(2-butoxy-5-chlorophenyl)methyl]pyrrolidin-3-yl]methanamine;ethane
SMILESCC.CCCCOc1ccc(Cl)cc1CN1CCC(CN)C1
InChIInChI=1S/C16H25ClN2O.C2H6/c1-2-3-8-20-16-5-4-15(17)9-14(16)12-19-7-6-13(10-18)11-19;1-2/h4-5,9,13H,2-3,6-8,10-12,18H2,1H3;1-2H3
InChIKeyIFZBAAWYLOXEHB-UHFFFAOYSA-N
MW326.91 g/mol
LogP4.33
Rot. Bonds7

About [1-[(2-butoxy-5-chlorophenyl)methyl]pyrrolidin-3-yl]methanamine;ethane

[1-[(2-butoxy-5-chlorophenyl)methyl]pyrrolidin-3-yl]methanamine;ethane (PubChem CID 171625215) has the molecular formula C18H31ClN2O and a molecular weight of 326.91 g/mol. Its IUPAC name is [1-[(2-butoxy-5-chlorophenyl)methyl]pyrrolidin-3-yl]methanamine;ethane.

Molecular Properties

Compound Name[1-[(2-butoxy-5-chlorophenyl)methyl]pyrrolidin-3-yl]methanamine;ethane
PubChem CID171625215
Molecular FormulaC18H31ClN2O
Molecular Weight326.91 g/mol
Exact Mass326.21
IUPAC Name[1-[(2-butoxy-5-chlorophenyl)methyl]pyrrolidin-3-yl]methanamine;ethane
SMILESCC.CCCCOc1ccc(Cl)cc1CN1CCC(CN)C1
InChIInChI=1S/C16H25ClN2O.C2H6/c1-2-3-8-20-16-5-4-15(17)9-14(16)12-19-7-6-13(10-18)11-19;1-2/h4-5,9,13H,2-3,6-8,10-12,18H2,1H3;1-2H3
InChIKeyIFZBAAWYLOXEHB-UHFFFAOYSA-N
XLogP4.33
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.91
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]methanamine
CID 171625000
(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 171624938
[(3S)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]methylazanium
CID 177027719
[(2S)-4-[(5-chloro-2-ethoxyphenyl)methyl]morpholin-2-yl]methanamine;hydrochloride
CID 171625171
1-[1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120838415
1-[(5-chloro-2-ethoxyphenyl)methyl]-3-methylpiperidine
CID 177027739
4-[(5-chloro-2-pentoxyphenyl)methyl]morpholine chloride
CID 53313942
2-[4-chloro-2-[[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 99933372
[1-[(2-propoxyphenyl)methyl]piperidin-3-yl]methanamine
CID 54794622
[1-[(2,5-dichlorophenyl)methyl]piperidin-3-yl]methanamine
CID 65318797
1-[1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119922028
[1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 120837699

Frequently Asked Questions

What is the IUPAC name of [1-[(2-butoxy-5-chlorophenyl)methyl]pyrrolidin-3-yl]methanamine;ethane?
The IUPAC name of [1-[(2-butoxy-5-chlorophenyl)methyl]pyrrolidin-3-yl]methanamine;ethane (CID 171625215) is [1-[(2-butoxy-5-chlorophenyl)methyl]pyrrolidin-3-yl]methanamine;ethane.
What is the SMILES notation for [1-[(2-butoxy-5-chlorophenyl)methyl]pyrrolidin-3-yl]methanamine;ethane?
The canonical SMILES for [1-[(2-butoxy-5-chlorophenyl)methyl]pyrrolidin-3-yl]methanamine;ethane is CC.CCCCOc1ccc(Cl)cc1CN1CCC(CN)C1.
What is the InChIKey of [1-[(2-butoxy-5-chlorophenyl)methyl]pyrrolidin-3-yl]methanamine;ethane?
The InChIKey is IFZBAAWYLOXEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O.C2H6/c1-2-3-8-20-16-5-4-15(17)9-14(16)12-19-7-6-13(10-18)11-19;1-2/h4-5,9,13H,2-3,6-8,10-12,18H2,1H3;1-2H3.
What are the key properties of [1-[(2-butoxy-5-chlorophenyl)methyl]pyrrolidin-3-yl]methanamine;ethane?
[1-[(2-butoxy-5-chlorophenyl)methyl]pyrrolidin-3-yl]methanamine;ethane has a molecular weight of 326.91 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-butoxy-5-chlorophenyl)methyl]pyrrolidin-3-yl]methanamine;ethane is sourced from PubChem (CID 171625215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).