2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]propyl benzoate;dihydrochloride

C28H37Cl2N3O2 — CID 174497459

IUPAC2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]propyl benzoate;dihydrochloride
SMILESCc1nc(CC(C)C)c(CN)c(-c2ccc(CN)cc2)c1C(C)COC(=O)c1ccccc1.Cl.Cl
InChIInChI=1S/C28H35N3O2.2ClH/c1-18(2)14-25-24(16-30)27(22-12-10-21(15-29)11-13-22)26(20(4)31-25)19(3)17-33-28(32)23-8-6-5-7-9-23;;/h5-13,18-19H,14-17,29-30H2,1-4H3;2*1H
InChIKeyFVYORAUZFROSRE-UHFFFAOYSA-N
MW518.53 g/mol
LogP5.98
Rot. Bonds9

About 2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]propyl benzoate;dihydrochloride

2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]propyl benzoate;dihydrochloride (PubChem CID 174497459) has the molecular formula C28H37Cl2N3O2 and a molecular weight of 518.53 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]propyl benzoate;dihydrochloride.

Molecular Properties

Compound Name2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]propyl benzoate;dihydrochloride
PubChem CID174497459
Molecular FormulaC28H37Cl2N3O2
Molecular Weight518.53 g/mol
Exact Mass517.23
IUPAC Name2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]propyl benzoate;dihydrochloride
SMILESCc1nc(CC(C)C)c(CN)c(-c2ccc(CN)cc2)c1C(C)COC(=O)c1ccccc1.Cl.Cl
InChIInChI=1S/C28H35N3O2.2ClH/c1-18(2)14-25-24(16-30)27(22-12-10-21(15-29)11-13-22)26(20(4)31-25)19(3)17-33-28(32)23-8-6-5-7-9-23;;/h5-13,18-19H,14-17,29-30H2,1-4H3;2*1H
InChIKeyFVYORAUZFROSRE-UHFFFAOYSA-N
XLogP5.98
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]propyl benzoate;dihydrochloride with MolForge

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Related Compounds

[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]urea
CID 174512378
methyl 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate;dihydrochloride
CID 174497374
methyl 4-[[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]benzoate;dihydrochloride
CID 174497480
2-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid;dihydrochloride
CID 174497476
3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid
CID 174497406
4-N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]benzene-1,4-dicarboxamide;dihydrochloride
CID 174512400
[5-(aminomethyl)-4-(4-ethylphenyl)-2-methyl-6-(2-methylpropyl)pyridine-3-carbonyl] 5-(aminomethyl)-4-(4-ethylphenyl)-2-methyl-6-(2-methylpropyl)pyridine-3-carboxylate
CID 87886413
[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-6-(2-methylpropyl)-2-pyridinyl] benzoate
CID 174497521
N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]pyridine-2-carboxamide
CID 150292901
4-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoic acid;dihydrochloride
CID 174497542
N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-(trifluoromethyl)benzamide;dihydrochloride
CID 174512537
[4-(2-oxo-2-phenacyloxyethyl)phenyl]methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate
CID 69445549

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]propyl benzoate;dihydrochloride?
The IUPAC name of 2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]propyl benzoate;dihydrochloride (CID 174497459) is 2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]propyl benzoate;dihydrochloride.
What is the SMILES notation for 2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]propyl benzoate;dihydrochloride?
The canonical SMILES for 2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]propyl benzoate;dihydrochloride is Cc1nc(CC(C)C)c(CN)c(-c2ccc(CN)cc2)c1C(C)COC(=O)c1ccccc1.Cl.Cl.
What is the InChIKey of 2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]propyl benzoate;dihydrochloride?
The InChIKey is FVYORAUZFROSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2.2ClH/c1-18(2)14-25-24(16-30)27(22-12-10-21(15-29)11-13-22)26(20(4)31-25)19(3)17-33-28(32)23-8-6-5-7-9-23;;/h5-13,18-19H,14-17,29-30H2,1-4H3;2*1H.
What are the key properties of 2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]propyl benzoate;dihydrochloride?
2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]propyl benzoate;dihydrochloride has a molecular weight of 518.53 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]propyl benzoate;dihydrochloride is sourced from PubChem (CID 174497459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).