tert-butyl N-[(2-chloro-3,4-dimethoxyphenyl)methylamino]carbamate

C14H21ClN2O4 — CID 107236645

IUPACtert-butyl N-[(2-chloro-3,4-dimethoxyphenyl)methylamino]carbamate
SMILESCOc1ccc(CNNC(=O)OC(C)(C)C)c(Cl)c1OC
InChIInChI=1S/C14H21ClN2O4/c1-14(2,3)21-13(18)17-16-8-9-6-7-10(19-4)12(20-5)11(9)15/h6-7,16H,8H2,1-5H3,(H,17,18)
InChIKeyJTDOSHMTPBODQI-UHFFFAOYSA-N
MW316.79 g/mol
LogP2.89
Rot. Bonds5

About tert-butyl N-[(2-chloro-3,4-dimethoxyphenyl)methylamino]carbamate

tert-butyl N-[(2-chloro-3,4-dimethoxyphenyl)methylamino]carbamate (PubChem CID 107236645) has the molecular formula C14H21ClN2O4 and a molecular weight of 316.79 g/mol. Its IUPAC name is tert-butyl N-[(2-chloro-3,4-dimethoxyphenyl)methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-chloro-3,4-dimethoxyphenyl)methylamino]carbamate
PubChem CID107236645
Molecular FormulaC14H21ClN2O4
Molecular Weight316.79 g/mol
Exact Mass316.12
IUPAC Nametert-butyl N-[(2-chloro-3,4-dimethoxyphenyl)methylamino]carbamate
SMILESCOc1ccc(CNNC(=O)OC(C)(C)C)c(Cl)c1OC
InChIInChI=1S/C14H21ClN2O4/c1-14(2,3)21-13(18)17-16-8-9-6-7-10(19-4)12(20-5)11(9)15/h6-7,16H,8H2,1-5H3,(H,17,18)
InChIKeyJTDOSHMTPBODQI-UHFFFAOYSA-N
XLogP2.89
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2-chloro-3,4-dimethoxyphenyl)methylamino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103740129
tert-butyl N-[(3,4,5-trimethoxyphenyl)methylamino]carbamate
CID 107237065
tert-butyl N-[(2-chloro-6-methoxyphenyl)methylamino]carbamate
CID 107236678
1-(2-chloro-3,4-dimethoxyphenyl)-N-methylmethanamine
CID 63626727
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63626938
tert-butyl N-[(5-chloro-2-fluorophenyl)methylamino]carbamate
CID 107237313
2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]propanamide
CID 63627273
tert-butyl N-[2-(3,4-dimethoxy-2-methylphenyl)ethyl]carbamate
CID 142979716
tert-butyl N-[(3-chloro-1-benzothiophen-2-yl)methylamino]carbamate
CID 107237120
2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl carbamate
CID 83210615
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115664419
2-[(2-chloro-3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65060890

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-chloro-3,4-dimethoxyphenyl)methylamino]carbamate?
The IUPAC name of tert-butyl N-[(2-chloro-3,4-dimethoxyphenyl)methylamino]carbamate (CID 107236645) is tert-butyl N-[(2-chloro-3,4-dimethoxyphenyl)methylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(2-chloro-3,4-dimethoxyphenyl)methylamino]carbamate?
The canonical SMILES for tert-butyl N-[(2-chloro-3,4-dimethoxyphenyl)methylamino]carbamate is COc1ccc(CNNC(=O)OC(C)(C)C)c(Cl)c1OC.
What is the InChIKey of tert-butyl N-[(2-chloro-3,4-dimethoxyphenyl)methylamino]carbamate?
The InChIKey is JTDOSHMTPBODQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O4/c1-14(2,3)21-13(18)17-16-8-9-6-7-10(19-4)12(20-5)11(9)15/h6-7,16H,8H2,1-5H3,(H,17,18).
What are the key properties of tert-butyl N-[(2-chloro-3,4-dimethoxyphenyl)methylamino]carbamate?
tert-butyl N-[(2-chloro-3,4-dimethoxyphenyl)methylamino]carbamate has a molecular weight of 316.79 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-chloro-3,4-dimethoxyphenyl)methylamino]carbamate is sourced from PubChem (CID 107236645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).