2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethyl carbamate

C13H19BrN2O4 — CID 83210828

IUPAC2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethyl carbamate
SMILESCCOc1c(Br)cc(CNCCOC(N)=O)cc1OC
InChIInChI=1S/C13H19BrN2O4/c1-3-19-12-10(14)6-9(7-11(12)18-2)8-16-4-5-20-13(15)17/h6-7,16H,3-5,8H2,1-2H3,(H2,15,17)
InChIKeyZXPSZAKKMHXYBL-UHFFFAOYSA-N
MW347.21 g/mol
LogP2.04
Rot. Bonds8

About 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethyl carbamate

2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethyl carbamate (PubChem CID 83210828) has the molecular formula C13H19BrN2O4 and a molecular weight of 347.21 g/mol. Its IUPAC name is 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethyl carbamate.

Molecular Properties

Compound Name2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethyl carbamate
PubChem CID83210828
Molecular FormulaC13H19BrN2O4
Molecular Weight347.21 g/mol
Exact Mass346.05
IUPAC Name2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethyl carbamate
SMILESCCOc1c(Br)cc(CNCCOC(N)=O)cc1OC
InChIInChI=1S/C13H19BrN2O4/c1-3-19-12-10(14)6-9(7-11(12)18-2)8-16-4-5-20-13(15)17/h6-7,16H,3-5,8H2,1-2H3,(H2,15,17)
InChIKeyZXPSZAKKMHXYBL-UHFFFAOYSA-N
XLogP2.04
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 52.04
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

2-[(3-ethoxy-4-methoxyphenyl)methylamino]ethyl carbamate
CID 83211785
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1-methoxybutan-2-ol
CID 103876432
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17292240
2-[2-bromo-6-methoxy-4-[(pentylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17291007
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 63982106
3-[2-bromo-6-ethoxy-4-(propylaminomethyl)phenoxy]propanamide
CID 43626960
4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 17295691
2-[2-bromo-6-methoxy-4-[(2-methoxyethylamino)methyl]phenoxy]ethanol
CID 55218721
2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol
CID 43622374
3-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]-N-methylpropanamide
CID 62324369
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine
CID 29227219
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopropylpropan-1-amine
CID 115639614

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethyl carbamate?
The IUPAC name of 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethyl carbamate (CID 83210828) is 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethyl carbamate.
What is the SMILES notation for 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethyl carbamate?
The canonical SMILES for 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethyl carbamate is CCOc1c(Br)cc(CNCCOC(N)=O)cc1OC.
What is the InChIKey of 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethyl carbamate?
The InChIKey is ZXPSZAKKMHXYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O4/c1-3-19-12-10(14)6-9(7-11(12)18-2)8-16-4-5-20-13(15)17/h6-7,16H,3-5,8H2,1-2H3,(H2,15,17).
What are the key properties of 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethyl carbamate?
2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethyl carbamate has a molecular weight of 347.21 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethyl carbamate is sourced from PubChem (CID 83210828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).