N-(1,3-benzodioxol-5-ylmethyl)-1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine

C21H25ClN2O2 — CID 155557524

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine
SMILESClc1ccccc1CN1CCC(CNCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H25ClN2O2/c22-19-4-2-1-3-18(19)14-24-9-7-16(8-10-24)12-23-13-17-5-6-20-21(11-17)26-15-25-20/h1-6,11,16,23H,7-10,12-15H2
InChIKeyDPYPAWPQWZCYAC-UHFFFAOYSA-N
MW372.90 g/mol
LogP4.07
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine

N-(1,3-benzodioxol-5-ylmethyl)-1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine (PubChem CID 155557524) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine
PubChem CID155557524
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine
SMILESClc1ccccc1CN1CCC(CNCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H25ClN2O2/c22-19-4-2-1-3-18(19)14-24-9-7-16(8-10-24)12-23-13-17-5-6-20-21(11-17)26-15-25-20/h1-6,11,16,23H,7-10,12-15H2
InChIKeyDPYPAWPQWZCYAC-UHFFFAOYSA-N
XLogP4.07
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine
CID 155518071
N-[(3-chlorophenyl)methyl]-1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine
CID 155566844
N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 80550714
N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 55090709
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 46493843
1-(1,3-benzodioxol-5-yl)-N-[(2,6-dichlorophenyl)methyl]methanamine
CID 4718012
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1-benzylpiperidin-4-yl)methyl]-1-methylurea
CID 47873977
N'-(1,3-benzodioxol-5-ylmethyl)-N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887278
N-(1,3-benzodioxol-5-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanamine
CID 83960579
2-(1,3-benzodioxol-5-ylmethylamino)-N-(cyclopropylmethyl)acetamide
CID 60720069
1-(1,3-benzodioxol-5-yl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]methanamine;hydrochloride
CID 17157830
N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine
CID 107131270

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine (CID 155557524) is N-(1,3-benzodioxol-5-ylmethyl)-1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine is Clc1ccccc1CN1CCC(CNCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine?
The InChIKey is DPYPAWPQWZCYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c22-19-4-2-1-3-18(19)14-24-9-7-16(8-10-24)12-23-13-17-5-6-20-21(11-17)26-15-25-20/h1-6,11,16,23H,7-10,12-15H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine?
N-(1,3-benzodioxol-5-ylmethyl)-1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine has a molecular weight of 372.90 g/mol, XLogP of 4.07, 6 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-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine is sourced from PubChem (CID 155557524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).