tert-butyl N-[7-(aminomethyl)-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

C23H28Cl2N2O2 — CID 59547750

IUPACtert-butyl N-[7-(aminomethyl)-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2ccc(CN)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28Cl2N2O2/c1-23(2,3)29-22(28)27-21-9-7-16-6-4-15(13-26)11-17(16)18(21)10-14-5-8-19(24)20(25)12-14/h4-6,8,11-12,18,21H,7,9-10,13,26H2,1-3H3,(H,27,28)
InChIKeyNIWMRCBQHHQCIN-UHFFFAOYSA-N
MW435.40 g/mol
LogP5.62
Rot. Bonds4

About tert-butyl N-[7-(aminomethyl)-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

tert-butyl N-[7-(aminomethyl)-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (PubChem CID 59547750) has the molecular formula C23H28Cl2N2O2 and a molecular weight of 435.40 g/mol. Its IUPAC name is tert-butyl N-[7-(aminomethyl)-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(aminomethyl)-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
PubChem CID59547750
Molecular FormulaC23H28Cl2N2O2
Molecular Weight435.40 g/mol
Exact Mass434.15
IUPAC Nametert-butyl N-[7-(aminomethyl)-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2ccc(CN)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28Cl2N2O2/c1-23(2,3)29-22(28)27-21-9-7-16-6-4-15(13-26)11-17(16)18(21)10-14-5-8-19(24)20(25)12-14/h4-6,8,11-12,18,21H,7,9-10,13,26H2,1-3H3,(H,27,28)
InChIKeyNIWMRCBQHHQCIN-UHFFFAOYSA-N
XLogP5.62
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(aminomethyl)-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[7-(aminomethyl)-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (CID 59547750) is tert-butyl N-[7-(aminomethyl)-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-(aminomethyl)-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-(aminomethyl)-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is CC(C)(C)OC(=O)NC1CCc2ccc(CN)cc2C1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl N-[7-(aminomethyl)-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The InChIKey is NIWMRCBQHHQCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O2/c1-23(2,3)29-22(28)27-21-9-7-16-6-4-15(13-26)11-17(16)18(21)10-14-5-8-19(24)20(25)12-14/h4-6,8,11-12,18,21H,7,9-10,13,26H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl N-[7-(aminomethyl)-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
tert-butyl N-[7-(aminomethyl)-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate has a molecular weight of 435.40 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(aminomethyl)-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 59547750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).