N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(4-chlorophenyl)methoxy]phenyl]methanamine

C22H20ClNO3 — CID 4718027

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(4-chlorophenyl)methoxy]phenyl]methanamine
SMILESClc1ccc(COc2cccc(CNCc3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C22H20ClNO3/c23-19-7-4-16(5-8-19)14-25-20-3-1-2-17(10-20)12-24-13-18-6-9-21-22(11-18)27-15-26-21/h1-11,24H,12-15H2
InChIKeyWOJPZBXXUWRVEU-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.94
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(4-chlorophenyl)methoxy]phenyl]methanamine

N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(4-chlorophenyl)methoxy]phenyl]methanamine (PubChem CID 4718027) has the molecular formula C22H20ClNO3 and a molecular weight of 381.86 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(4-chlorophenyl)methoxy]phenyl]methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(4-chlorophenyl)methoxy]phenyl]methanamine
PubChem CID4718027
Molecular FormulaC22H20ClNO3
Molecular Weight381.86 g/mol
Exact Mass381.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(4-chlorophenyl)methoxy]phenyl]methanamine
SMILESClc1ccc(COc2cccc(CNCc3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C22H20ClNO3/c23-19-7-4-16(5-8-19)14-25-20-3-1-2-17(10-20)12-24-13-18-6-9-21-22(11-18)27-15-26-21/h1-11,24H,12-15H2
InChIKeyWOJPZBXXUWRVEU-UHFFFAOYSA-N
XLogP4.94
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 1990828
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CID 23646093
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CID 1119870
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CID 1119876
CID 1119876
CID 1119877
CID 1119877
CID 2169083
CID 2169083
CID 2921524
CID 2921524
CID 2921525
CID 2921525
CID 2980253
CID 2980253
CID 17271171
CID 17271171
CID 127048334
CID 127048334

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(4-chlorophenyl)methoxy]phenyl]methanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(4-chlorophenyl)methoxy]phenyl]methanamine (CID 4718027) is N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(4-chlorophenyl)methoxy]phenyl]methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(4-chlorophenyl)methoxy]phenyl]methanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(4-chlorophenyl)methoxy]phenyl]methanamine is Clc1ccc(COc2cccc(CNCc3ccc4c(c3)OCO4)c2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(4-chlorophenyl)methoxy]phenyl]methanamine?
The InChIKey is WOJPZBXXUWRVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO3/c23-19-7-4-16(5-8-19)14-25-20-3-1-2-17(10-20)12-24-13-18-6-9-21-22(11-18)27-15-26-21/h1-11,24H,12-15H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(4-chlorophenyl)methoxy]phenyl]methanamine?
N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(4-chlorophenyl)methoxy]phenyl]methanamine has a molecular weight of 381.86 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(4-chlorophenyl)methoxy]phenyl]methanamine is sourced from PubChem (CID 4718027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).