3-(aminomethyl)benzonitrile;tert-butyl N-[(3-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C26H32N4O4 — CID 160928927

IUPAC3-(aminomethyl)benzonitrile;tert-butyl N-[(3-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccc(C#N)c1)C(=O)OC(C)(C)C.N#Cc1cccc(CN)c1
InChIInChI=1S/C18H24N2O4.C8H8N2/c1-17(2,3)23-15(21)20(16(22)24-18(4,5)6)12-14-9-7-8-13(10-14)11-19;9-5-7-2-1-3-8(4-7)6-10/h7-10H,12H2,1-6H3;1-4H,5,9H2
InChIKeySSZSHTRHMBKORT-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.25
Rot. Bonds3

About 3-(aminomethyl)benzonitrile;tert-butyl N-[(3-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

3-(aminomethyl)benzonitrile;tert-butyl N-[(3-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 160928927) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 3-(aminomethyl)benzonitrile;tert-butyl N-[(3-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Name3-(aminomethyl)benzonitrile;tert-butyl N-[(3-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID160928927
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name3-(aminomethyl)benzonitrile;tert-butyl N-[(3-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccc(C#N)c1)C(=O)OC(C)(C)C.N#Cc1cccc(CN)c1
InChIInChI=1S/C18H24N2O4.C8H8N2/c1-17(2,3)23-15(21)20(16(22)24-18(4,5)6)12-14-9-7-8-13(10-14)11-19;9-5-7-2-1-3-8(4-7)6-10/h7-10H,12H2,1-6H3;1-4H,5,9H2
InChIKeySSZSHTRHMBKORT-UHFFFAOYSA-N
XLogP5.25
TPSA129.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 57187830
2,2,2-trifluoroethyl N-[(3-cyanophenyl)methyl]-N-methylcarbamate
CID 65168992
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
2-[tert-butyl-[(3-cyanophenyl)methyl]amino]acetic acid
CID 79268938
2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
CID 22135068
2-cyano-N-[(3-cyanophenyl)methyl]-N,2-dimethylbutanamide
CID 114291466
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
3-[[(2-hydroxy-2-methylbutyl)-methylamino]methyl]benzonitrile
CID 114493808
methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
CID 112617191
2-[(3-cyanophenyl)methyl-methylamino]propanamide
CID 47170731
2-(aminomethyl)-N-[(3-cyanophenyl)methyl]-N-methylpentanamide
CID 65230274
tert-butyl N-(2-aminoethyl)-N-[(3-chlorophenyl)methyl]carbamate
CID 25209338

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)benzonitrile;tert-butyl N-[(3-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of 3-(aminomethyl)benzonitrile;tert-butyl N-[(3-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 160928927) is 3-(aminomethyl)benzonitrile;tert-butyl N-[(3-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for 3-(aminomethyl)benzonitrile;tert-butyl N-[(3-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for 3-(aminomethyl)benzonitrile;tert-butyl N-[(3-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(Cc1cccc(C#N)c1)C(=O)OC(C)(C)C.N#Cc1cccc(CN)c1.
What is the InChIKey of 3-(aminomethyl)benzonitrile;tert-butyl N-[(3-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is SSZSHTRHMBKORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4.C8H8N2/c1-17(2,3)23-15(21)20(16(22)24-18(4,5)6)12-14-9-7-8-13(10-14)11-19;9-5-7-2-1-3-8(4-7)6-10/h7-10H,12H2,1-6H3;1-4H,5,9H2.
What are the key properties of 3-(aminomethyl)benzonitrile;tert-butyl N-[(3-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
3-(aminomethyl)benzonitrile;tert-butyl N-[(3-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 464.57 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)benzonitrile;tert-butyl N-[(3-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 160928927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).