tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]carbamate

C32H45N5O6 — CID 158824393

IUPACtert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(CN)c1.CN(C)c1c(NCc2cccc(CNC(=O)OC(C)(C)C)c2)c(=O)c1=O
InChIInChI=1S/C19H25N3O4.C13H20N2O2/c1-19(2,3)26-18(25)21-11-13-8-6-7-12(9-13)10-20-14-15(22(4)5)17(24)16(14)23;1-13(2,3)17-12(16)15-9-11-6-4-5-10(7-11)8-14/h6-9,20H,10-11H2,1-5H3,(H,21,25);4-7H,8-9,14H2,1-3H3,(H,15,16)
InChIKeyIWGUFAWDJQLCNP-UHFFFAOYSA-N
MW595.74 g/mol
LogP4.16
Rot. Bonds9

About tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]carbamate

tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]carbamate (PubChem CID 158824393) has the molecular formula C32H45N5O6 and a molecular weight of 595.74 g/mol. Its IUPAC name is tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]carbamate
PubChem CID158824393
Molecular FormulaC32H45N5O6
Molecular Weight595.74 g/mol
Exact Mass595.34
IUPAC Nametert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(CN)c1.CN(C)c1c(NCc2cccc(CNC(=O)OC(C)(C)C)c2)c(=O)c1=O
InChIInChI=1S/C19H25N3O4.C13H20N2O2/c1-19(2,3)26-18(25)21-11-13-8-6-7-12(9-13)10-20-14-15(22(4)5)17(24)16(14)23;1-13(2,3)17-12(16)15-9-11-6-4-5-10(7-11)8-14/h6-9,20H,10-11H2,1-5H3,(H,21,25);4-7H,8-9,14H2,1-3H3,(H,15,16)
InChIKeyIWGUFAWDJQLCNP-UHFFFAOYSA-N
XLogP4.16
TPSA152.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.74
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
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CID 129045870
ethane;ethyl N-[[3-(aminomethyl)phenyl]methyl]carbamate
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CID 167192366
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]carbamate (CID 158824393) is tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(CN)c1.CN(C)c1c(NCc2cccc(CNC(=O)OC(C)(C)C)c2)c(=O)c1=O.
What is the InChIKey of tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]carbamate?
The InChIKey is IWGUFAWDJQLCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4.C13H20N2O2/c1-19(2,3)26-18(25)21-11-13-8-6-7-12(9-13)10-20-14-15(22(4)5)17(24)16(14)23;1-13(2,3)17-12(16)15-9-11-6-4-5-10(7-11)8-14/h6-9,20H,10-11H2,1-5H3,(H,21,25);4-7H,8-9,14H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]carbamate has a molecular weight of 595.74 g/mol, XLogP of 4.16, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 158824393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).