phenyl N-[4-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate

C19H21BrN2O3 — CID 135338615

IUPACphenyl N-[4-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate
SMILESO=C(Nc1ccc(Br)cc1OCCN1CCCC1)Oc1ccccc1
InChIInChI=1S/C19H21BrN2O3/c20-15-8-9-17(21-19(23)25-16-6-2-1-3-7-16)18(14-15)24-13-12-22-10-4-5-11-22/h1-3,6-9,14H,4-5,10-13H2,(H,21,23)
InChIKeyCHBXPFHSNFQYRU-UHFFFAOYSA-N
MW405.29 g/mol
LogP4.53
Rot. Bonds6

About phenyl N-[4-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate

phenyl N-[4-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate (PubChem CID 135338615) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is phenyl N-[4-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate
PubChem CID135338615
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Namephenyl N-[4-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate
SMILESO=C(Nc1ccc(Br)cc1OCCN1CCCC1)Oc1ccccc1
InChIInChI=1S/C19H21BrN2O3/c20-15-8-9-17(21-19(23)25-16-6-2-1-3-7-16)18(14-15)24-13-12-22-10-4-5-11-22/h1-3,6-9,14H,4-5,10-13H2,(H,21,23)
InChIKeyCHBXPFHSNFQYRU-UHFFFAOYSA-N
XLogP4.53
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(4-piperidin-1-ylbutyl)-2-(2-piperidin-1-ylethoxy)aniline
CID 162458015
1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid
CID 2924023
1-[4-bromo-2-(2-piperidin-1-ylethoxy)phenyl]ethanone
CID 82971448
phenyl N-[2-(2-aminoethoxy)phenyl]carbamate
CID 43369849
[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methanamine
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phenyl N-(3-pyrrolidin-1-ylpropyl)carbamate
CID 60668667
1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione
CID 21486308
2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride
CID 138400224
1-[2-(4-bromo-2-methylphenoxy)ethyl]piperidine
CID 803338
phenyl 2-[4-(2-phenoxyethyl)piperazin-1-yl]acetate
CID 59382148
1-[4-(4-bromo-2-chlorophenoxy)butyl]pyrrolidine;oxalic acid
CID 2923768
N-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]ethanamine
CID 60883674

Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate?
The IUPAC name of phenyl N-[4-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate (CID 135338615) is phenyl N-[4-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate.
What is the SMILES notation for phenyl N-[4-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate?
The canonical SMILES for phenyl N-[4-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate is O=C(Nc1ccc(Br)cc1OCCN1CCCC1)Oc1ccccc1.
What is the InChIKey of phenyl N-[4-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate?
The InChIKey is CHBXPFHSNFQYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c20-15-8-9-17(21-19(23)25-16-6-2-1-3-7-16)18(14-15)24-13-12-22-10-4-5-11-22/h1-3,6-9,14H,4-5,10-13H2,(H,21,23).
What are the key properties of phenyl N-[4-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate?
phenyl N-[4-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate has a molecular weight of 405.29 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate is sourced from PubChem (CID 135338615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).