methyl N-[3-(3-methoxybutan-2-ylamino)phenyl]carbamate

C13H20N2O3 — CID 113353843

IUPACmethyl N-[3-(3-methoxybutan-2-ylamino)phenyl]carbamate
SMILESCOC(=O)Nc1cccc(NC(C)C(C)OC)c1
InChIInChI=1S/C13H20N2O3/c1-9(10(2)17-3)14-11-6-5-7-12(8-11)15-13(16)18-4/h5-10,14H,1-4H3,(H,15,16)
InChIKeyHAIQXGKXZHWFCD-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.70
Rot. Bonds5

About methyl N-[3-(3-methoxybutan-2-ylamino)phenyl]carbamate

methyl N-[3-(3-methoxybutan-2-ylamino)phenyl]carbamate (PubChem CID 113353843) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl N-[3-(3-methoxybutan-2-ylamino)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-(3-methoxybutan-2-ylamino)phenyl]carbamate
PubChem CID113353843
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Namemethyl N-[3-(3-methoxybutan-2-ylamino)phenyl]carbamate
SMILESCOC(=O)Nc1cccc(NC(C)C(C)OC)c1
InChIInChI=1S/C13H20N2O3/c1-9(10(2)17-3)14-11-6-5-7-12(8-11)15-13(16)18-4/h5-10,14H,1-4H3,(H,15,16)
InChIKeyHAIQXGKXZHWFCD-UHFFFAOYSA-N
XLogP2.70
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl N-(3-chlorophenyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-(3-methoxybutan-2-ylamino)phenyl]carbamate?
The IUPAC name of methyl N-[3-(3-methoxybutan-2-ylamino)phenyl]carbamate (CID 113353843) is methyl N-[3-(3-methoxybutan-2-ylamino)phenyl]carbamate.
What is the SMILES notation for methyl N-[3-(3-methoxybutan-2-ylamino)phenyl]carbamate?
The canonical SMILES for methyl N-[3-(3-methoxybutan-2-ylamino)phenyl]carbamate is COC(=O)Nc1cccc(NC(C)C(C)OC)c1.
What is the InChIKey of methyl N-[3-(3-methoxybutan-2-ylamino)phenyl]carbamate?
The InChIKey is HAIQXGKXZHWFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9(10(2)17-3)14-11-6-5-7-12(8-11)15-13(16)18-4/h5-10,14H,1-4H3,(H,15,16).
What are the key properties of methyl N-[3-(3-methoxybutan-2-ylamino)phenyl]carbamate?
methyl N-[3-(3-methoxybutan-2-ylamino)phenyl]carbamate has a molecular weight of 252.31 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-(3-methoxybutan-2-ylamino)phenyl]carbamate is sourced from PubChem (CID 113353843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).