1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-phenylmethoxyphenyl)methyl]methanamine

C22H20ClNO3 — CID 17157847

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-phenylmethoxyphenyl)methyl]methanamine
SMILESClc1cc(CNCc2ccc3c(c2)OCO3)ccc1OCc1ccccc1
InChIInChI=1S/C22H20ClNO3/c23-19-10-17(6-8-20(19)25-14-16-4-2-1-3-5-16)12-24-13-18-7-9-21-22(11-18)27-15-26-21/h1-11,24H,12-15H2
InChIKeyUYDKVLLDCIGKSO-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.94
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-phenylmethoxyphenyl)methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-phenylmethoxyphenyl)methyl]methanamine (PubChem CID 17157847) has the molecular formula C22H20ClNO3 and a molecular weight of 381.86 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-phenylmethoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-phenylmethoxyphenyl)methyl]methanamine
PubChem CID17157847
Molecular FormulaC22H20ClNO3
Molecular Weight381.86 g/mol
Exact Mass381.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-phenylmethoxyphenyl)methyl]methanamine
SMILESClc1cc(CNCc2ccc3c(c2)OCO3)ccc1OCc1ccccc1
InChIInChI=1S/C22H20ClNO3/c23-19-10-17(6-8-20(19)25-14-16-4-2-1-3-5-16)12-24-13-18-7-9-21-22(11-18)27-15-26-21/h1-11,24H,12-15H2
InChIKeyUYDKVLLDCIGKSO-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

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride
CID 17291782
1-(1,3-benzodioxol-5-yl)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]methanamine;hydrochloride
CID 17057006
1-(3-chloro-4-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
CID 17157336
1-(1,3-benzodioxol-5-yl)-N-[(2,6-dichlorophenyl)methyl]methanamine
CID 4718012
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17157638
1-(1,3-benzodioxol-5-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 4719538
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]methanamine;hydrochloride
CID 17157852
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17159776
1-(1,3-benzodioxol-5-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine
CID 4718020
1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]methanamine
CID 66534334
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 17159849
5-[(2-chloro-4-nitrophenoxy)methyl]-1,3-benzodioxole
CID 7509245

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-phenylmethoxyphenyl)methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-phenylmethoxyphenyl)methyl]methanamine (CID 17157847) is 1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-phenylmethoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-phenylmethoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-phenylmethoxyphenyl)methyl]methanamine is Clc1cc(CNCc2ccc3c(c2)OCO3)ccc1OCc1ccccc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-phenylmethoxyphenyl)methyl]methanamine?
The InChIKey is UYDKVLLDCIGKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO3/c23-19-10-17(6-8-20(19)25-14-16-4-2-1-3-5-16)12-24-13-18-7-9-21-22(11-18)27-15-26-21/h1-11,24H,12-15H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-phenylmethoxyphenyl)methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-phenylmethoxyphenyl)methyl]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 1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-phenylmethoxyphenyl)methyl]methanamine is sourced from PubChem (CID 17157847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).