N-(2-bromo-3-methoxypropyl)-3,4-dihydro-2H-chromene-3-carboxamide

C14H18BrNO3 — CID 113274555

IUPACN-(2-bromo-3-methoxypropyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOCC(Br)CNC(=O)C1COc2ccccc2C1
InChIInChI=1S/C14H18BrNO3/c1-18-9-12(15)7-16-14(17)11-6-10-4-2-3-5-13(10)19-8-11/h2-5,11-12H,6-9H2,1H3,(H,16,17)
InChIKeyPVXDCCSMJBTBBG-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.76
Rot. Bonds5

About N-(2-bromo-3-methoxypropyl)-3,4-dihydro-2H-chromene-3-carboxamide

N-(2-bromo-3-methoxypropyl)-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 113274555) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID113274555
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC NameN-(2-bromo-3-methoxypropyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOCC(Br)CNC(=O)C1COc2ccccc2C1
InChIInChI=1S/C14H18BrNO3/c1-18-9-12(15)7-16-14(17)11-6-10-4-2-3-5-13(10)19-8-11/h2-5,11-12H,6-9H2,1H3,(H,16,17)
InChIKeyPVXDCCSMJBTBBG-UHFFFAOYSA-N
XLogP1.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-3-methoxypropyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 106894260
N-(2-bromo-3-ethylpentyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 106288162
N-(2-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 134044830
N-ethyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 42891679
4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-methylbutanoic acid
CID 81064741
N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578122
N-[(2R)-2-(ethylamino)propyl]-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
CID 120651056
N-(4-chloro-1-methoxybutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 106155714
N-(cyclopropylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 175826677
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 111451003
N-(2-bromoprop-2-enyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 113227517
N-(3-bromo-4-methoxybutyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 106244912

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-3,4-dihydro-2H-chromene-3-carboxamide (CID 113274555) is N-(2-bromo-3-methoxypropyl)-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-3,4-dihydro-2H-chromene-3-carboxamide is COCC(Br)CNC(=O)C1COc2ccccc2C1.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is PVXDCCSMJBTBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-18-9-12(15)7-16-14(17)11-6-10-4-2-3-5-13(10)19-8-11/h2-5,11-12H,6-9H2,1H3,(H,16,17).
What are the key properties of N-(2-bromo-3-methoxypropyl)-3,4-dihydro-2H-chromene-3-carboxamide?
N-(2-bromo-3-methoxypropyl)-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 328.21 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 113274555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).