2,2-bis[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]acetonitrile;hydrochloride

C40H52ClN5 — CID 142755935

IUPAC2,2-bis[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]acetonitrile;hydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)(C)C)nc(C)c2C(C#N)c2c(C)nc(CC(C)(C)C)c(CN)c2-c2ccc(C)cc2)cc1.Cl
InChIInChI=1S/C40H51N5.ClH/c1-24-11-15-28(16-12-24)37-30(21-41)33(19-39(5,6)7)44-26(3)35(37)32(23-43)36-27(4)45-34(20-40(8,9)10)31(22-42)38(36)29-17-13-25(2)14-18-29;/h11-18,32H,19-22,41-42H2,1-10H3;1H
InChIKeyLDCMTHACRPCKCB-UHFFFAOYSA-N
MW638.34 g/mol
LogP9.22
Rot. Bonds8

About 2,2-bis[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]acetonitrile;hydrochloride

2,2-bis[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]acetonitrile;hydrochloride (PubChem CID 142755935) has the molecular formula C40H52ClN5 and a molecular weight of 638.34 g/mol. Its IUPAC name is 2,2-bis[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]acetonitrile;hydrochloride.

Molecular Properties

Compound Name2,2-bis[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]acetonitrile;hydrochloride
PubChem CID142755935
Molecular FormulaC40H52ClN5
Molecular Weight638.34 g/mol
Exact Mass637.39
IUPAC Name2,2-bis[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]acetonitrile;hydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)(C)C)nc(C)c2C(C#N)c2c(C)nc(CC(C)(C)C)c(CN)c2-c2ccc(C)cc2)cc1.Cl
InChIInChI=1S/C40H51N5.ClH/c1-24-11-15-28(16-12-24)37-30(21-41)33(19-39(5,6)7)44-26(3)35(37)32(23-43)36-27(4)45-34(20-40(8,9)10)31(22-42)38(36)29-17-13-25(2)14-18-29;/h11-18,32H,19-22,41-42H2,1-10H3;1H
InChIKeyLDCMTHACRPCKCB-UHFFFAOYSA-N
XLogP9.22
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.34
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,2-bis[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]acetonitrile;hydrochloride with MolForge

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Related Compounds

[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]methanol
CID 141115115
2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]acetic acid;dihydrochloride
CID 51051331
[2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-5-(phenoxymethyl)-3-pyridinyl]methanamine
CID 141115103
2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl]acetic acid
CID 11996845
(4-methoxycarbonylphenyl)methyl 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate
CID 69443389
[5-(2-amino-2-oxoethyl)-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid
CID 69443424
[2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid
CID 68919596
5-(aminomethyl)-6-butyl-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride
CID 51051129
2-[3-(aminomethyl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-6-yl]-1,3-thiazole-4-carboxamide
CID 68828209
tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate
CID 51050834
N-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methanesulfonamide;dihydrochloride
CID 69449207
[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate
CID 91053558

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]acetonitrile;hydrochloride?
The IUPAC name of 2,2-bis[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]acetonitrile;hydrochloride (CID 142755935) is 2,2-bis[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]acetonitrile;hydrochloride.
What is the SMILES notation for 2,2-bis[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]acetonitrile;hydrochloride?
The canonical SMILES for 2,2-bis[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]acetonitrile;hydrochloride is Cc1ccc(-c2c(CN)c(CC(C)(C)C)nc(C)c2C(C#N)c2c(C)nc(CC(C)(C)C)c(CN)c2-c2ccc(C)cc2)cc1.Cl.
What is the InChIKey of 2,2-bis[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]acetonitrile;hydrochloride?
The InChIKey is LDCMTHACRPCKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N5.ClH/c1-24-11-15-28(16-12-24)37-30(21-41)33(19-39(5,6)7)44-26(3)35(37)32(23-43)36-27(4)45-34(20-40(8,9)10)31(22-42)38(36)29-17-13-25(2)14-18-29;/h11-18,32H,19-22,41-42H2,1-10H3;1H.
What are the key properties of 2,2-bis[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]acetonitrile;hydrochloride?
2,2-bis[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]acetonitrile;hydrochloride has a molecular weight of 638.34 g/mol, XLogP of 9.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]acetonitrile;hydrochloride is sourced from PubChem (CID 142755935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).