3-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-N-cyclopentylcyclopentan-1-amine

C24H28ClNO2 — CID 91030232

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-N-cyclopentylcyclopentan-1-amine
SMILESClc1ccc(C2(Cc3ccc4c(c3)OCO4)CCC(NC3CCCC3)C2)cc1
InChIInChI=1S/C24H28ClNO2/c25-19-8-6-18(7-9-19)24(12-11-21(15-24)26-20-3-1-2-4-20)14-17-5-10-22-23(13-17)28-16-27-22/h5-10,13,20-21,26H,1-4,11-12,14-16H2
InChIKeyBANSOWBMFHUNAZ-UHFFFAOYSA-N
MW397.95 g/mol
LogP5.63
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-N-cyclopentylcyclopentan-1-amine

3-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-N-cyclopentylcyclopentan-1-amine (PubChem CID 91030232) has the molecular formula C24H28ClNO2 and a molecular weight of 397.95 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-N-cyclopentylcyclopentan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-N-cyclopentylcyclopentan-1-amine
PubChem CID91030232
Molecular FormulaC24H28ClNO2
Molecular Weight397.95 g/mol
Exact Mass397.18
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-N-cyclopentylcyclopentan-1-amine
SMILESClc1ccc(C2(Cc3ccc4c(c3)OCO4)CCC(NC3CCCC3)C2)cc1
InChIInChI=1S/C24H28ClNO2/c25-19-8-6-18(7-9-19)24(12-11-21(15-24)26-20-3-1-2-4-20)14-17-5-10-22-23(13-17)28-16-27-22/h5-10,13,20-21,26H,1-4,11-12,14-16H2
InChIKeyBANSOWBMFHUNAZ-UHFFFAOYSA-N
XLogP5.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.95
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidine
CID 58737554
1,3-benzodioxol-5-ylmethyl-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]azanium
CID 7236826
(2S)-3-(1,3-benzodioxol-5-yl)-N-cyclohexyl-2-methylpropanamide
CID 166443374
1-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclopentan-1-amine
CID 82129060
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-methylcyclobutane-1-carboxamide
CID 9168076
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]cyclobutanamine
CID 170759950
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177854
1-(1,3-benzodioxol-5-yl)-N-cyclopentyloxymethanamine
CID 83229225
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
N-(1,3-benzodioxol-5-ylmethyl)-1-cyclohexylethanamine
CID 43767433
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-ethylcyclobutane-1-carboxamide
CID 55372023
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 25310583

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-N-cyclopentylcyclopentan-1-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-N-cyclopentylcyclopentan-1-amine (CID 91030232) is 3-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-N-cyclopentylcyclopentan-1-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-N-cyclopentylcyclopentan-1-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-N-cyclopentylcyclopentan-1-amine is Clc1ccc(C2(Cc3ccc4c(c3)OCO4)CCC(NC3CCCC3)C2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-N-cyclopentylcyclopentan-1-amine?
The InChIKey is BANSOWBMFHUNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO2/c25-19-8-6-18(7-9-19)24(12-11-21(15-24)26-20-3-1-2-4-20)14-17-5-10-22-23(13-17)28-16-27-22/h5-10,13,20-21,26H,1-4,11-12,14-16H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-N-cyclopentylcyclopentan-1-amine?
3-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-N-cyclopentylcyclopentan-1-amine has a molecular weight of 397.95 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-N-cyclopentylcyclopentan-1-amine is sourced from PubChem (CID 91030232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).