2-(3,4-dimethoxyphenyl)ethyl N-(3-aminopropyl)-N-tert-butylcarbamate

C18H30N2O4 — CID 91263870

IUPAC2-(3,4-dimethoxyphenyl)ethyl N-(3-aminopropyl)-N-tert-butylcarbamate
SMILESCOc1ccc(CCOC(=O)N(CCCN)C(C)(C)C)cc1OC
InChIInChI=1S/C18H30N2O4/c1-18(2,3)20(11-6-10-19)17(21)24-12-9-14-7-8-15(22-4)16(13-14)23-5/h7-8,13H,6,9-12,19H2,1-5H3
InChIKeyWBRHPDMHKLQPBQ-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.83
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)ethyl N-(3-aminopropyl)-N-tert-butylcarbamate

2-(3,4-dimethoxyphenyl)ethyl N-(3-aminopropyl)-N-tert-butylcarbamate (PubChem CID 91263870) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl N-(3-aminopropyl)-N-tert-butylcarbamate.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethyl N-(3-aminopropyl)-N-tert-butylcarbamate
PubChem CID91263870
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Name2-(3,4-dimethoxyphenyl)ethyl N-(3-aminopropyl)-N-tert-butylcarbamate
SMILESCOc1ccc(CCOC(=O)N(CCCN)C(C)(C)C)cc1OC
InChIInChI=1S/C18H30N2O4/c1-18(2,3)20(11-6-10-19)17(21)24-12-9-14-7-8-15(22-4)16(13-14)23-5/h7-8,13H,6,9-12,19H2,1-5H3
InChIKeyWBRHPDMHKLQPBQ-UHFFFAOYSA-N
XLogP2.83
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-aminopropyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 22954106
3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
N-(3-aminopropyl)-2-(3,4-dimethoxyphenyl)-N-propan-2-ylacetamide
CID 43136651
N-(3-aminopropyl)-N-[3-[3-[3-aminopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 145301444
[4-(2-aminoethyl)-2-methoxyphenyl] carbamate
CID 173379178
2-(3,4-dimethoxyphenyl)ethanamine;hydroiodide
CID 46741035
N-(3-aminopropyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 28754050
3-[3-methoxy-4-(2-methoxyethoxy)phenyl]propan-1-amine
CID 170879181
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2,2,3-tetramethylbutanamide
CID 69472007
N-(4-aminobutyl)-N-[3-[3-[4-aminobutyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 146199362
2-amino-N-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;hydrate
CID 142758338
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl N-(3-aminopropyl)-N-tert-butylcarbamate?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl N-(3-aminopropyl)-N-tert-butylcarbamate (CID 91263870) is 2-(3,4-dimethoxyphenyl)ethyl N-(3-aminopropyl)-N-tert-butylcarbamate.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl N-(3-aminopropyl)-N-tert-butylcarbamate?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl N-(3-aminopropyl)-N-tert-butylcarbamate is COc1ccc(CCOC(=O)N(CCCN)C(C)(C)C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl N-(3-aminopropyl)-N-tert-butylcarbamate?
The InChIKey is WBRHPDMHKLQPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-18(2,3)20(11-6-10-19)17(21)24-12-9-14-7-8-15(22-4)16(13-14)23-5/h7-8,13H,6,9-12,19H2,1-5H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl N-(3-aminopropyl)-N-tert-butylcarbamate?
2-(3,4-dimethoxyphenyl)ethyl N-(3-aminopropyl)-N-tert-butylcarbamate has a molecular weight of 338.45 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethyl N-(3-aminopropyl)-N-tert-butylcarbamate is sourced from PubChem (CID 91263870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).