benzyl N-[3-(3-amino-5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate

C17H17ClN2O3 — CID 169471693

IUPACbenzyl N-[3-(3-amino-5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
SMILESNc1cc(Cl)cc(C=CCNC(=O)OCc2ccccc2)c1O
InChIInChI=1S/C17H17ClN2O3/c18-14-9-13(16(21)15(19)10-14)7-4-8-20-17(22)23-11-12-5-2-1-3-6-12/h1-7,9-10,21H,8,11,19H2,(H,20,22)
InChIKeyJFRGUIGADSKXJP-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.57
Rot. Bonds5

About benzyl N-[3-(3-amino-5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate

benzyl N-[3-(3-amino-5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate (PubChem CID 169471693) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is benzyl N-[3-(3-amino-5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(3-amino-5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
PubChem CID169471693
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Namebenzyl N-[3-(3-amino-5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
SMILESNc1cc(Cl)cc(C=CCNC(=O)OCc2ccccc2)c1O
InChIInChI=1S/C17H17ClN2O3/c18-14-9-13(16(21)15(19)10-14)7-4-8-20-17(22)23-11-12-5-2-1-3-6-12/h1-7,9-10,21H,8,11,19H2,(H,20,22)
InChIKeyJFRGUIGADSKXJP-UHFFFAOYSA-N
XLogP3.57
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-(2-amino-4-chlorophenyl)prop-2-enyl]carbamate
CID 169471287
5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169471866
benzyl N-[3-(2,5-dihydroxyphenyl)prop-2-enyl]carbamate
CID 169472876
benzyl N-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl]carbamate
CID 169471613
benzyl N-[3-(4-amino-2,5-dimethylphenyl)prop-2-enyl]carbamate
CID 169471640
benzyl N-[3-(2-chloro-3-pyridinyl)prop-2-enyl]carbamate
CID 169471062
2-chloro-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169471850
benzyl N-[3-(5-amino-2-methylphenyl)prop-2-enyl]carbamate
CID 169471314
benzyl N-[3-(2-sulfamoylphenyl)prop-2-enyl]carbamate
CID 169472018
benzyl N-[3-(3-chloro-4-pyridinyl)prop-2-enyl]carbamate
CID 169471067
benzyl N-[3-(2,4-dichloropyrimidin-5-yl)prop-2-enyl]carbamate
CID 169471267
benzyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169472662

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(3-amino-5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(3-amino-5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate (CID 169471693) is benzyl N-[3-(3-amino-5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(3-amino-5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(3-amino-5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate is Nc1cc(Cl)cc(C=CCNC(=O)OCc2ccccc2)c1O.
What is the InChIKey of benzyl N-[3-(3-amino-5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate?
The InChIKey is JFRGUIGADSKXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c18-14-9-13(16(21)15(19)10-14)7-4-8-20-17(22)23-11-12-5-2-1-3-6-12/h1-7,9-10,21H,8,11,19H2,(H,20,22).
What are the key properties of benzyl N-[3-(3-amino-5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate?
benzyl N-[3-(3-amino-5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate has a molecular weight of 332.79 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(3-amino-5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169471693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).