(3-aminophenyl)methanol;ethyl carbonochloridate;ethyl N-[3-(hydroxymethyl)phenyl]carbamate

C20H27ClN2O6 — CID 158579052

IUPAC(3-aminophenyl)methanol;ethyl carbonochloridate;ethyl N-[3-(hydroxymethyl)phenyl]carbamate
SMILESCCOC(=O)Cl.CCOC(=O)Nc1cccc(CO)c1.Nc1cccc(CO)c1
InChIInChI=1S/C10H13NO3.C7H9NO.C3H5ClO2/c1-2-14-10(13)11-9-5-3-4-8(6-9)7-12;8-7-3-1-2-6(4-7)5-9;1-2-6-3(4)5/h3-6,12H,2,7H2,1H3,(H,11,13);1-4,9H,5,8H2;2H2,1H3
InChIKeyHTAGJVHQEPDFJL-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.89
Rot. Bonds5

About (3-aminophenyl)methanol;ethyl carbonochloridate;ethyl N-[3-(hydroxymethyl)phenyl]carbamate

(3-aminophenyl)methanol;ethyl carbonochloridate;ethyl N-[3-(hydroxymethyl)phenyl]carbamate (PubChem CID 158579052) has the molecular formula C20H27ClN2O6 and a molecular weight of 426.90 g/mol. Its IUPAC name is (3-aminophenyl)methanol;ethyl carbonochloridate;ethyl N-[3-(hydroxymethyl)phenyl]carbamate.

Molecular Properties

Compound Name(3-aminophenyl)methanol;ethyl carbonochloridate;ethyl N-[3-(hydroxymethyl)phenyl]carbamate
PubChem CID158579052
Molecular FormulaC20H27ClN2O6
Molecular Weight426.90 g/mol
Exact Mass426.16
IUPAC Name(3-aminophenyl)methanol;ethyl carbonochloridate;ethyl N-[3-(hydroxymethyl)phenyl]carbamate
SMILESCCOC(=O)Cl.CCOC(=O)Nc1cccc(CO)c1.Nc1cccc(CO)c1
InChIInChI=1S/C10H13NO3.C7H9NO.C3H5ClO2/c1-2-14-10(13)11-9-5-3-4-8(6-9)7-12;8-7-3-1-2-6(4-7)5-9;1-2-6-3(4)5/h3-6,12H,2,7H2,1H3,(H,11,13);1-4,9H,5,8H2;2H2,1H3
InChIKeyHTAGJVHQEPDFJL-UHFFFAOYSA-N
XLogP3.89
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
[3-(ethoxycarbonylamino)phenyl]carbamic acid
CID 12763081
[3-[(3-aminophenyl)methoxymethyl]phenyl]carbamic acid
CID 66896866
N-[3-(hydroxymethyl)phenyl]propanamide
CID 12959862
1-(4-aminophenyl)-3-[3-(hydroxymethyl)phenyl]urea
CID 57445000
ethyl N-[3-(2,2-dimethylpropanoylamino)phenyl]carbamate
CID 60723628
ethyl N-[3-[[3-[4-(hydroxymethyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25121651
propyl N-[3-(aminomethyl)phenyl]carbamate
CID 43309364
ethyl 2-[(3-aminophenyl)methylamino]acetate
CID 22569795
ethyl N-[3-[[4-(ethoxycarbonylamino)benzoyl]amino]phenyl]carbamate
CID 110178338
N'-[3-(hydroxymethyl)phenyl]-N-(4-methylphenyl)oxamide
CID 60659461
methyl N-[3-(2,2-dimethylpropyl)phenyl]carbamate
CID 149287034

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)methanol;ethyl carbonochloridate;ethyl N-[3-(hydroxymethyl)phenyl]carbamate?
The IUPAC name of (3-aminophenyl)methanol;ethyl carbonochloridate;ethyl N-[3-(hydroxymethyl)phenyl]carbamate (CID 158579052) is (3-aminophenyl)methanol;ethyl carbonochloridate;ethyl N-[3-(hydroxymethyl)phenyl]carbamate.
What is the SMILES notation for (3-aminophenyl)methanol;ethyl carbonochloridate;ethyl N-[3-(hydroxymethyl)phenyl]carbamate?
The canonical SMILES for (3-aminophenyl)methanol;ethyl carbonochloridate;ethyl N-[3-(hydroxymethyl)phenyl]carbamate is CCOC(=O)Cl.CCOC(=O)Nc1cccc(CO)c1.Nc1cccc(CO)c1.
What is the InChIKey of (3-aminophenyl)methanol;ethyl carbonochloridate;ethyl N-[3-(hydroxymethyl)phenyl]carbamate?
The InChIKey is HTAGJVHQEPDFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3.C7H9NO.C3H5ClO2/c1-2-14-10(13)11-9-5-3-4-8(6-9)7-12;8-7-3-1-2-6(4-7)5-9;1-2-6-3(4)5/h3-6,12H,2,7H2,1H3,(H,11,13);1-4,9H,5,8H2;2H2,1H3.
What are the key properties of (3-aminophenyl)methanol;ethyl carbonochloridate;ethyl N-[3-(hydroxymethyl)phenyl]carbamate?
(3-aminophenyl)methanol;ethyl carbonochloridate;ethyl N-[3-(hydroxymethyl)phenyl]carbamate has a molecular weight of 426.90 g/mol, XLogP of 3.89, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)methanol;ethyl carbonochloridate;ethyl N-[3-(hydroxymethyl)phenyl]carbamate is sourced from PubChem (CID 158579052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).