1-[5-chloro-3-[1-hydroxy-2-(propan-2-ylamino)ethyl]-2-methoxy-4-methylphenyl]ethyl carbamate

C16H25ClN2O4 — CID 118415346

IUPAC1-[5-chloro-3-[1-hydroxy-2-(propan-2-ylamino)ethyl]-2-methoxy-4-methylphenyl]ethyl carbamate
SMILESCOc1c(C(C)OC(N)=O)cc(Cl)c(C)c1C(O)CNC(C)C
InChIInChI=1S/C16H25ClN2O4/c1-8(2)19-7-13(20)14-9(3)12(17)6-11(15(14)22-5)10(4)23-16(18)21/h6,8,10,13,19-20H,7H2,1-5H3,(H2,18,21)
InChIKeyFFKLIPXAXXCLPU-UHFFFAOYSA-N
MW344.84 g/mol
LogP2.84
Rot. Bonds7

About 1-[5-chloro-3-[1-hydroxy-2-(propan-2-ylamino)ethyl]-2-methoxy-4-methylphenyl]ethyl carbamate

1-[5-chloro-3-[1-hydroxy-2-(propan-2-ylamino)ethyl]-2-methoxy-4-methylphenyl]ethyl carbamate (PubChem CID 118415346) has the molecular formula C16H25ClN2O4 and a molecular weight of 344.84 g/mol. Its IUPAC name is 1-[5-chloro-3-[1-hydroxy-2-(propan-2-ylamino)ethyl]-2-methoxy-4-methylphenyl]ethyl carbamate.

Molecular Properties

Compound Name1-[5-chloro-3-[1-hydroxy-2-(propan-2-ylamino)ethyl]-2-methoxy-4-methylphenyl]ethyl carbamate
PubChem CID118415346
Molecular FormulaC16H25ClN2O4
Molecular Weight344.84 g/mol
Exact Mass344.15
IUPAC Name1-[5-chloro-3-[1-hydroxy-2-(propan-2-ylamino)ethyl]-2-methoxy-4-methylphenyl]ethyl carbamate
SMILESCOc1c(C(C)OC(N)=O)cc(Cl)c(C)c1C(O)CNC(C)C
InChIInChI=1S/C16H25ClN2O4/c1-8(2)19-7-13(20)14-9(3)12(17)6-11(15(14)22-5)10(4)23-16(18)21/h6,8,10,13,19-20H,7H2,1-5H3,(H2,18,21)
InChIKeyFFKLIPXAXXCLPU-UHFFFAOYSA-N
XLogP2.84
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)-2-hydroxyethyl]carbamic acid
CID 89420689
1-(4-methoxy-2,6-dimethylphenyl)-2-(propan-2-ylamino)ethanol
CID 82315829
2-(propan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 62773539
[(1R)-1-(2-chlorophenyl)ethyl] carbamate
CID 89448731
1-(5-chloro-4-methoxy-2-methylphenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116935046
1-(5-chloro-2-methoxy-4-methylphenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116935045
2-amino-2-(5-chloro-2,4-dimethoxy-3-methylphenyl)acetic acid
CID 117403289
1-(5-chloro-3,4-dimethoxy-2-methylphenyl)ethanol
CID 84694066
2-(5-chloro-2,3-dimethoxy-4-methylphenyl)propan-1-ol
CID 117363900
3-amino-3-(5-chloro-2,3-dimethoxy-6-methylphenyl)propanoic acid
CID 117437001
1-(4-bromo-2,6-dimethylphenyl)ethyl carbamate
CID 174572211
5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenol
CID 84680663

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-[1-hydroxy-2-(propan-2-ylamino)ethyl]-2-methoxy-4-methylphenyl]ethyl carbamate?
The IUPAC name of 1-[5-chloro-3-[1-hydroxy-2-(propan-2-ylamino)ethyl]-2-methoxy-4-methylphenyl]ethyl carbamate (CID 118415346) is 1-[5-chloro-3-[1-hydroxy-2-(propan-2-ylamino)ethyl]-2-methoxy-4-methylphenyl]ethyl carbamate.
What is the SMILES notation for 1-[5-chloro-3-[1-hydroxy-2-(propan-2-ylamino)ethyl]-2-methoxy-4-methylphenyl]ethyl carbamate?
The canonical SMILES for 1-[5-chloro-3-[1-hydroxy-2-(propan-2-ylamino)ethyl]-2-methoxy-4-methylphenyl]ethyl carbamate is COc1c(C(C)OC(N)=O)cc(Cl)c(C)c1C(O)CNC(C)C.
What is the InChIKey of 1-[5-chloro-3-[1-hydroxy-2-(propan-2-ylamino)ethyl]-2-methoxy-4-methylphenyl]ethyl carbamate?
The InChIKey is FFKLIPXAXXCLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O4/c1-8(2)19-7-13(20)14-9(3)12(17)6-11(15(14)22-5)10(4)23-16(18)21/h6,8,10,13,19-20H,7H2,1-5H3,(H2,18,21).
What are the key properties of 1-[5-chloro-3-[1-hydroxy-2-(propan-2-ylamino)ethyl]-2-methoxy-4-methylphenyl]ethyl carbamate?
1-[5-chloro-3-[1-hydroxy-2-(propan-2-ylamino)ethyl]-2-methoxy-4-methylphenyl]ethyl carbamate has a molecular weight of 344.84 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-[1-hydroxy-2-(propan-2-ylamino)ethyl]-2-methoxy-4-methylphenyl]ethyl carbamate is sourced from PubChem (CID 118415346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).