2-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]pyrrolidine

C16H22ClNO2 — CID 117476757

IUPAC2-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]pyrrolidine
SMILESCOc1cc(CC2CCCN2)cc(Cl)c1OCC1CC1
InChIInChI=1S/C16H22ClNO2/c1-19-15-9-12(7-13-3-2-6-18-13)8-14(17)16(15)20-10-11-4-5-11/h8-9,11,13,18H,2-7,10H2,1H3
InChIKeyJTSUGXMOUHASFK-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.43
Rot. Bonds6

About 2-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]pyrrolidine

2-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]pyrrolidine (PubChem CID 117476757) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name2-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]pyrrolidine
PubChem CID117476757
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name2-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]pyrrolidine
SMILESCOc1cc(CC2CCCN2)cc(Cl)c1OCC1CC1
InChIInChI=1S/C16H22ClNO2/c1-19-15-9-12(7-13-3-2-6-18-13)8-14(17)16(15)20-10-11-4-5-11/h8-9,11,13,18H,2-7,10H2,1H3
InChIKeyJTSUGXMOUHASFK-UHFFFAOYSA-N
XLogP3.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]piperidine
CID 117494502
2-[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]pyrrolidine
CID 117452488
2-[[3-chloro-4-(cyclopropylmethoxy)phenyl]methyl]pyrrolidine
CID 117418728
5-(bromomethyl)-1-chloro-2-(cyclopentylmethoxy)-3-methoxybenzene
CID 63536015
1-chloro-5-(chloromethyl)-2-(cyclobutylmethoxy)-3-methoxybenzene
CID 65460365
5-(bromomethyl)-1-chloro-2-(cyclobutylmethoxy)-3-methoxybenzene
CID 65456921
[3-chloro-4-(cyclopentylmethoxy)-5-methoxyphenyl]methanol
CID 61343380
[3-chloro-4-(cyclopentylmethoxy)-5-methoxyphenyl]methanamine
CID 61344623
2,3-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile
CID 117368202
3-[[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]piperidine
CID 117494517
methyl 3-chloro-5-methoxy-4-(pyrrolidin-2-ylmethoxy)benzoate
CID 117053306
N-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 63062164

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]pyrrolidine?
The IUPAC name of 2-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]pyrrolidine (CID 117476757) is 2-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]pyrrolidine.
What is the SMILES notation for 2-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]pyrrolidine?
The canonical SMILES for 2-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]pyrrolidine is COc1cc(CC2CCCN2)cc(Cl)c1OCC1CC1.
What is the InChIKey of 2-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]pyrrolidine?
The InChIKey is JTSUGXMOUHASFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-19-15-9-12(7-13-3-2-6-18-13)8-14(17)16(15)20-10-11-4-5-11/h8-9,11,13,18H,2-7,10H2,1H3.
What are the key properties of 2-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]pyrrolidine?
2-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]pyrrolidine has a molecular weight of 295.81 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]pyrrolidine is sourced from PubChem (CID 117476757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).