2-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine;hydrochloride

C21H24ClN3O3 — CID 44534624

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine;hydrochloride
SMILESCOc1cc(NCC(CN)Cc2ccc3c(c2)OCO3)nc2ccccc12.Cl
InChIInChI=1S/C21H23N3O3.ClH/c1-25-19-10-21(24-17-5-3-2-4-16(17)19)23-12-15(11-22)8-14-6-7-18-20(9-14)27-13-26-18;/h2-7,9-10,15H,8,11-13,22H2,1H3,(H,23,24);1H
InChIKeyRHRWUNRYGWUQKI-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.62
Rot. Bonds7

About 2-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine;hydrochloride

2-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine;hydrochloride (PubChem CID 44534624) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine;hydrochloride
PubChem CID44534624
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine;hydrochloride
SMILESCOc1cc(NCC(CN)Cc2ccc3c(c2)OCO3)nc2ccccc12.Cl
InChIInChI=1S/C21H23N3O3.ClH/c1-25-19-10-21(24-17-5-3-2-4-16(17)19)23-12-15(11-22)8-14-6-7-18-20(9-14)27-13-26-18;/h2-7,9-10,15H,8,11-13,22H2,1H3,(H,23,24);1H
InChIKeyRHRWUNRYGWUQKI-UHFFFAOYSA-N
XLogP3.62
TPSA78.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine;hydrochloride with MolForge

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Related Compounds

[3-[(4-methoxyquinolin-2-yl)amino]-2-phenylpropyl]carbamic acid
CID 22640731
1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine;2-(3,4,5-trimethoxyphenyl)ethanamine
CID 67523846
N-(1,3-benzodioxol-5-ylmethyl)-3-methoxyquinoline-4-carboxamide
CID 110851796
N-(3,3-diethoxypropyl)-4-methoxyquinolin-2-amine
CID 18353658
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918295
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
CID 91963314
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918738
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860350
5-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol
CID 162986164
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride
CID 17057213
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112951437

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine;hydrochloride?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine;hydrochloride (CID 44534624) is 2-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine;hydrochloride.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine;hydrochloride?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine;hydrochloride is COc1cc(NCC(CN)Cc2ccc3c(c2)OCO3)nc2ccccc12.Cl.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine;hydrochloride?
The InChIKey is RHRWUNRYGWUQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3.ClH/c1-25-19-10-21(24-17-5-3-2-4-16(17)19)23-12-15(11-22)8-14-6-7-18-20(9-14)27-13-26-18;/h2-7,9-10,15H,8,11-13,22H2,1H3,(H,23,24);1H.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine;hydrochloride?
2-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine;hydrochloride has a molecular weight of 401.89 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 44534624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).