benzyl N-[2-(4-methoxyphenyl)ethyl]carbamate;chloromethylbenzene;2-(4-methoxyphenyl)ethanamine

C33H39ClN2O4 — CID 158225317

IUPACbenzyl N-[2-(4-methoxyphenyl)ethyl]carbamate;chloromethylbenzene;2-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(CCN)cc1.COc1ccc(CCNC(=O)OCc2ccccc2)cc1.ClCc1ccccc1
InChIInChI=1S/C17H19NO3.C9H13NO.C7H7Cl/c1-20-16-9-7-14(8-10-16)11-12-18-17(19)21-13-15-5-3-2-4-6-15;1-11-9-4-2-8(3-5-9)6-7-10;8-6-7-4-2-1-3-5-7/h2-10H,11-13H2,1H3,(H,18,19);2-5H,6-7,10H2,1H3;1-5H,6H2
InChIKeyGDSMWDWKXRQEHF-UHFFFAOYSA-N
MW563.14 g/mol
LogP6.79
Rot. Bonds10

About benzyl N-[2-(4-methoxyphenyl)ethyl]carbamate;chloromethylbenzene;2-(4-methoxyphenyl)ethanamine

benzyl N-[2-(4-methoxyphenyl)ethyl]carbamate;chloromethylbenzene;2-(4-methoxyphenyl)ethanamine (PubChem CID 158225317) has the molecular formula C33H39ClN2O4 and a molecular weight of 563.14 g/mol. Its IUPAC name is benzyl N-[2-(4-methoxyphenyl)ethyl]carbamate;chloromethylbenzene;2-(4-methoxyphenyl)ethanamine.

Molecular Properties

Compound Namebenzyl N-[2-(4-methoxyphenyl)ethyl]carbamate;chloromethylbenzene;2-(4-methoxyphenyl)ethanamine
PubChem CID158225317
Molecular FormulaC33H39ClN2O4
Molecular Weight563.14 g/mol
Exact Mass562.26
IUPAC Namebenzyl N-[2-(4-methoxyphenyl)ethyl]carbamate;chloromethylbenzene;2-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(CCN)cc1.COc1ccc(CCNC(=O)OCc2ccccc2)cc1.ClCc1ccccc1
InChIInChI=1S/C17H19NO3.C9H13NO.C7H7Cl/c1-20-16-9-7-14(8-10-16)11-12-18-17(19)21-13-15-5-3-2-4-6-15;1-11-9-4-2-8(3-5-9)6-7-10;8-6-7-4-2-1-3-5-7/h2-10H,11-13H2,1H3,(H,18,19);2-5H,6-7,10H2,1H3;1-5H,6H2
InChIKeyGDSMWDWKXRQEHF-UHFFFAOYSA-N
XLogP6.79
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.14
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027
benzyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 14103856
2-(4-methoxyphenyl)ethanamine;N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 158927905
benzyl N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate
CID 14018351
benzyl N-(3-aminopropyl)carbamate;hydron;chloride
CID 44828785
benzyl N-[2-(4-ethynylphenyl)ethyl]carbamate
CID 138986465
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
(4-phenylphenyl)methyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 162509952
(4-methoxyphenyl)methyl N-[2-(dimethylamino)ethyl]carbamate
CID 127523781
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(4-methoxyphenyl)ethyl]carbamate;chloromethylbenzene;2-(4-methoxyphenyl)ethanamine?
The IUPAC name of benzyl N-[2-(4-methoxyphenyl)ethyl]carbamate;chloromethylbenzene;2-(4-methoxyphenyl)ethanamine (CID 158225317) is benzyl N-[2-(4-methoxyphenyl)ethyl]carbamate;chloromethylbenzene;2-(4-methoxyphenyl)ethanamine.
What is the SMILES notation for benzyl N-[2-(4-methoxyphenyl)ethyl]carbamate;chloromethylbenzene;2-(4-methoxyphenyl)ethanamine?
The canonical SMILES for benzyl N-[2-(4-methoxyphenyl)ethyl]carbamate;chloromethylbenzene;2-(4-methoxyphenyl)ethanamine is COc1ccc(CCN)cc1.COc1ccc(CCNC(=O)OCc2ccccc2)cc1.ClCc1ccccc1.
What is the InChIKey of benzyl N-[2-(4-methoxyphenyl)ethyl]carbamate;chloromethylbenzene;2-(4-methoxyphenyl)ethanamine?
The InChIKey is GDSMWDWKXRQEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3.C9H13NO.C7H7Cl/c1-20-16-9-7-14(8-10-16)11-12-18-17(19)21-13-15-5-3-2-4-6-15;1-11-9-4-2-8(3-5-9)6-7-10;8-6-7-4-2-1-3-5-7/h2-10H,11-13H2,1H3,(H,18,19);2-5H,6-7,10H2,1H3;1-5H,6H2.
What are the key properties of benzyl N-[2-(4-methoxyphenyl)ethyl]carbamate;chloromethylbenzene;2-(4-methoxyphenyl)ethanamine?
benzyl N-[2-(4-methoxyphenyl)ethyl]carbamate;chloromethylbenzene;2-(4-methoxyphenyl)ethanamine has a molecular weight of 563.14 g/mol, XLogP of 6.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(4-methoxyphenyl)ethyl]carbamate;chloromethylbenzene;2-(4-methoxyphenyl)ethanamine is sourced from PubChem (CID 158225317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).