5-bromo-N-(3-methoxypropyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide

C14H19BrN2O2 — CID 100671081

IUPAC5-bromo-N-(3-methoxypropyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide
SMILESCOCCCN(C)C(=O)N1Cc2ccc(Br)cc2C1
InChIInChI=1S/C14H19BrN2O2/c1-16(6-3-7-19-2)14(18)17-9-11-4-5-13(15)8-12(11)10-17/h4-5,8H,3,6-7,9-10H2,1-2H3
InChIKeyGKMWBLNXAIRSFB-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.85
Rot. Bonds4

About 5-bromo-N-(3-methoxypropyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide

5-bromo-N-(3-methoxypropyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide (PubChem CID 100671081) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 5-bromo-N-(3-methoxypropyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(3-methoxypropyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide
PubChem CID100671081
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name5-bromo-N-(3-methoxypropyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide
SMILESCOCCCN(C)C(=O)N1Cc2ccc(Br)cc2C1
InChIInChI=1S/C14H19BrN2O2/c1-16(6-3-7-19-2)14(18)17-9-11-4-5-13(15)8-12(11)10-17/h4-5,8H,3,6-7,9-10H2,1-2H3
InChIKeyGKMWBLNXAIRSFB-UHFFFAOYSA-N
XLogP2.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

US10662159, Example 8
CID 138619137
N-Boc-5-bromoisoindoline
CID 16102683
tert-butyl 4-bromo-2,3-dihydro-1H-isoindole-2-carboxylate
CID 49853504
1-[(5-Bromo-2-methylphenyl)methyl]-3-(3-hydroxypropyl)urea
CID 99824131
Tert-butyl 5-bromo-4-fluoroisoindoline-2-carboxylate
CID 172340020
1-(5-Bromo-1,3-dihydroisoindol-2-yl)-3-(2,2-difluoroethoxy)propan-1-one
CID 100706398
(R)-1-(5-bromo-1-methylisoindolin-2-yl)-2,2-dimethylpropan-1-one
CID 15545462
1-(5-Bromo-1-methyl-1,3-dihydroisoindol-2-yl)-2,2-dimethylpropan-1-one
CID 18401789
N-[(4-bromophenyl)methyl]-N-methyl-1-pyrrolidinecarboxamide
CID 57762825
5-Bromo-1,3-dihydroisoindole-2-carbaldehyde
CID 59007013
5-Bromo-1,3-dihydroisoindole-2-carboxylic acid
CID 67226607
Ethyl 3-(5-bromoisoindolin-2-yl)propanoate
CID 83520976

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-methoxypropyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of 5-bromo-N-(3-methoxypropyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide (CID 100671081) is 5-bromo-N-(3-methoxypropyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(3-methoxypropyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for 5-bromo-N-(3-methoxypropyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide is COCCCN(C)C(=O)N1Cc2ccc(Br)cc2C1.
What is the InChIKey of 5-bromo-N-(3-methoxypropyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is GKMWBLNXAIRSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-16(6-3-7-19-2)14(18)17-9-11-4-5-13(15)8-12(11)10-17/h4-5,8H,3,6-7,9-10H2,1-2H3.
What are the key properties of 5-bromo-N-(3-methoxypropyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide?
5-bromo-N-(3-methoxypropyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 327.22 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-methoxypropyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 100671081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).