6-bromo-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-chromen-4-amine

C14H18BrNO — CID 115890026

IUPAC6-bromo-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-chromen-4-amine
SMILESC/C=C/CCNC1CCOc2ccc(Br)cc21
InChIInChI=1S/C14H18BrNO/c1-2-3-4-8-16-13-7-9-17-14-6-5-11(15)10-12(13)14/h2-3,5-6,10,13,16H,4,7-9H2,1H3/b3-2+
InChIKeyIEZWRBBVEMOTNW-NSCUHMNNSA-N
MW296.21 g/mol
LogP3.83
Rot. Bonds4

About 6-bromo-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-chromen-4-amine

6-bromo-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-chromen-4-amine (PubChem CID 115890026) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is 6-bromo-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name6-bromo-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-chromen-4-amine
PubChem CID115890026
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name6-bromo-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-chromen-4-amine
SMILESC/C=C/CCNC1CCOc2ccc(Br)cc21
InChIInChI=1S/C14H18BrNO/c1-2-3-4-8-16-13-7-9-17-14-6-5-11(15)10-12(13)14/h2-3,5-6,10,13,16H,4,7-9H2,1H3/b3-2+
InChIKeyIEZWRBBVEMOTNW-NSCUHMNNSA-N
XLogP3.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 43512617
3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-N,N-dimethylpropanamide
CID 54935296
6-bromo-N-(2-methylsulfonylethyl)-3,4-dihydro-2H-chromen-4-amine
CID 54932496
6-bromo-N-prop-2-enyl-3,4-dihydro-2H-chromen-4-amine
CID 43755416
6-bromo-N-(2-cyclohexylethyl)-3,4-dihydro-2H-chromen-4-amine
CID 63450747
N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-N'-ethyl-N'-propylethane-1,2-diamine
CID 103787725
N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62844836
6-bromo-N-(2,2-difluoroethyl)-3,4-dihydro-2H-chromen-4-amine
CID 115405791
N-benzyl-6-bromo-3,4-dihydro-2H-chromen-4-amine
CID 43757033
6-bromo-N-[(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 54900398
6-bromo-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 47624108
6-bromo-N-(5-bromo-2-methylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43787895

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of 6-bromo-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-chromen-4-amine (CID 115890026) is 6-bromo-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for 6-bromo-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for 6-bromo-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-chromen-4-amine is C/C=C/CCNC1CCOc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is IEZWRBBVEMOTNW-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-2-3-4-8-16-13-7-9-17-14-6-5-11(15)10-12(13)14/h2-3,5-6,10,13,16H,4,7-9H2,1H3/b3-2+.
What are the key properties of 6-bromo-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-chromen-4-amine?
6-bromo-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 296.21 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 115890026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).