tert-butyl N-[(3,4,5-trimethoxyphenyl)methylamino]carbamate

C15H24N2O5 — CID 107237065

IUPACtert-butyl N-[(3,4,5-trimethoxyphenyl)methylamino]carbamate
SMILESCOc1cc(CNNC(=O)OC(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C15H24N2O5/c1-15(2,3)22-14(18)17-16-9-10-7-11(19-4)13(21-6)12(8-10)20-5/h7-8,16H,9H2,1-6H3,(H,17,18)
InChIKeyYSCZXITZFHFQKN-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.24
Rot. Bonds6

About tert-butyl N-[(3,4,5-trimethoxyphenyl)methylamino]carbamate

tert-butyl N-[(3,4,5-trimethoxyphenyl)methylamino]carbamate (PubChem CID 107237065) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is tert-butyl N-[(3,4,5-trimethoxyphenyl)methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3,4,5-trimethoxyphenyl)methylamino]carbamate
PubChem CID107237065
Molecular FormulaC15H24N2O5
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Nametert-butyl N-[(3,4,5-trimethoxyphenyl)methylamino]carbamate
SMILESCOc1cc(CNNC(=O)OC(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C15H24N2O5/c1-15(2,3)22-14(18)17-16-9-10-7-11(19-4)13(21-6)12(8-10)20-5/h7-8,16H,9H2,1-6H3,(H,17,18)
InChIKeyYSCZXITZFHFQKN-UHFFFAOYSA-N
XLogP2.24
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2-chloro-3,4-dimethoxyphenyl)methylamino]carbamate
CID 107236645
tert-butyl N-[(4-iodophenyl)methylamino]carbamate
CID 130517937
2-amino-2-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 61265652
tert-butyl N-[(5-bromothiophen-3-yl)methylamino]carbamate
CID 107237228
tert-butyl N-[(2-chloro-6-methoxyphenyl)methylamino]carbamate
CID 107236678
tert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate
CID 169468365
tert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate
CID 107237323
tert-butyl N-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]carbamate
CID 151788539
tert-butyl N-[4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-ynyl]carbamate
CID 91310653
N-methyl-1-(3,4,5-trimethoxyphenyl)methanamine
CID 521855
tert-butyl N-[2-oxo-2-[2-[(3,4,5-trimethoxybenzoyl)amino]ethylamino]ethyl]carbamate
CID 108916210
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3,4,5-trimethoxyphenyl)methylamino]carbamate?
The IUPAC name of tert-butyl N-[(3,4,5-trimethoxyphenyl)methylamino]carbamate (CID 107237065) is tert-butyl N-[(3,4,5-trimethoxyphenyl)methylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(3,4,5-trimethoxyphenyl)methylamino]carbamate?
The canonical SMILES for tert-butyl N-[(3,4,5-trimethoxyphenyl)methylamino]carbamate is COc1cc(CNNC(=O)OC(C)(C)C)cc(OC)c1OC.
What is the InChIKey of tert-butyl N-[(3,4,5-trimethoxyphenyl)methylamino]carbamate?
The InChIKey is YSCZXITZFHFQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O5/c1-15(2,3)22-14(18)17-16-9-10-7-11(19-4)13(21-6)12(8-10)20-5/h7-8,16H,9H2,1-6H3,(H,17,18).
What are the key properties of tert-butyl N-[(3,4,5-trimethoxyphenyl)methylamino]carbamate?
tert-butyl N-[(3,4,5-trimethoxyphenyl)methylamino]carbamate has a molecular weight of 312.37 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3,4,5-trimethoxyphenyl)methylamino]carbamate is sourced from PubChem (CID 107237065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).