2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl carbamate

C12H17ClN2O4 — CID 83210615

IUPAC2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl carbamate
SMILESCOc1ccc(CNCCOC(N)=O)c(Cl)c1OC
InChIInChI=1S/C12H17ClN2O4/c1-17-9-4-3-8(10(13)11(9)18-2)7-15-5-6-19-12(14)16/h3-4,15H,5-7H2,1-2H3,(H2,14,16)
InChIKeyUTQTVPBMBMIGIS-UHFFFAOYSA-N
MW288.73 g/mol
LogP1.54
Rot. Bonds7

About 2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl carbamate

2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl carbamate (PubChem CID 83210615) has the molecular formula C12H17ClN2O4 and a molecular weight of 288.73 g/mol. Its IUPAC name is 2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl carbamate.

Molecular Properties

Compound Name2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl carbamate
PubChem CID83210615
Molecular FormulaC12H17ClN2O4
Molecular Weight288.73 g/mol
Exact Mass288.09
IUPAC Name2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl carbamate
SMILESCOc1ccc(CNCCOC(N)=O)c(Cl)c1OC
InChIInChI=1S/C12H17ClN2O4/c1-17-9-4-3-8(10(13)11(9)18-2)7-15-5-6-19-12(14)16/h3-4,15H,5-7H2,1-2H3,(H2,14,16)
InChIKeyUTQTVPBMBMIGIS-UHFFFAOYSA-N
XLogP1.54
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103740129
2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]propanamide
CID 63627273
N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide
CID 63627447
2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl carbamate
CID 83210035
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63625363
3-[(2,3,4-trimethoxyphenyl)methylamino]propanamide
CID 43553337
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 119126501
1-(2-chloro-3,4-dimethoxyphenyl)-N-methylmethanamine
CID 63626727
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63626938
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115617490
2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl carbamate
CID 83210722
5-[(2,3,4-trimethoxyphenyl)methylamino]pentanamide
CID 106234716

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl carbamate?
The IUPAC name of 2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl carbamate (CID 83210615) is 2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl carbamate.
What is the SMILES notation for 2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl carbamate?
The canonical SMILES for 2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl carbamate is COc1ccc(CNCCOC(N)=O)c(Cl)c1OC.
What is the InChIKey of 2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl carbamate?
The InChIKey is UTQTVPBMBMIGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4/c1-17-9-4-3-8(10(13)11(9)18-2)7-15-5-6-19-12(14)16/h3-4,15H,5-7H2,1-2H3,(H2,14,16).
What are the key properties of 2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl carbamate?
2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl carbamate has a molecular weight of 288.73 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl carbamate is sourced from PubChem (CID 83210615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).