[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-2-yl]methanol

C14H18ClNO3 — CID 102788850

IUPAC[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-2-yl]methanol
SMILESCC1CCN(Cc2cc(Cl)c3c(c2)OCO3)C1CO
InChIInChI=1S/C14H18ClNO3/c1-9-2-3-16(12(9)7-17)6-10-4-11(15)14-13(5-10)18-8-19-14/h4-5,9,12,17H,2-3,6-8H2,1H3
InChIKeyPKEHVDGMCQWONC-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.27
Rot. Bonds3

About [1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-2-yl]methanol

[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-2-yl]methanol (PubChem CID 102788850) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is [1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-2-yl]methanol
PubChem CID102788850
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-2-yl]methanol
SMILESCC1CCN(Cc2cc(Cl)c3c(c2)OCO3)C1CO
InChIInChI=1S/C14H18ClNO3/c1-9-2-3-16(12(9)7-17)6-10-4-11(15)14-13(5-10)18-8-19-14/h4-5,9,12,17H,2-3,6-8H2,1H3
InChIKeyPKEHVDGMCQWONC-UHFFFAOYSA-N
XLogP2.27
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 114961022
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpyrrolidin-3-amine
CID 103576615
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperidine-2-carbaldehyde
CID 62656619
(1-benzyl-3-methylpyrrolidin-2-yl)methanol
CID 78022490
[1-[(3-chlorophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102788253
[1-[(5-amino-2-chlorophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102777868
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63464221
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-amine
CID 65250202
4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106126426
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,5-diethylpiperazine
CID 64978599
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazine-2-carbonitrile
CID 79085870
[1-[(3-methoxyphenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102788535

Frequently Asked Questions

What is the IUPAC name of [1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-2-yl]methanol?
The IUPAC name of [1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-2-yl]methanol (CID 102788850) is [1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-2-yl]methanol is CC1CCN(Cc2cc(Cl)c3c(c2)OCO3)C1CO.
What is the InChIKey of [1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-2-yl]methanol?
The InChIKey is PKEHVDGMCQWONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-9-2-3-16(12(9)7-17)6-10-4-11(15)14-13(5-10)18-8-19-14/h4-5,9,12,17H,2-3,6-8H2,1H3.
What are the key properties of [1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-2-yl]methanol?
[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-2-yl]methanol has a molecular weight of 283.75 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 102788850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).