6-bromo-N-(3-ethynylphenyl)-3,4-dihydro-2H-chromen-4-amine

C17H14BrNO — CID 43755539

IUPAC6-bromo-N-(3-ethynylphenyl)-3,4-dihydro-2H-chromen-4-amine
SMILESC#Cc1cccc(NC2CCOc3ccc(Br)cc32)c1
InChIInChI=1S/C17H14BrNO/c1-2-12-4-3-5-14(10-12)19-16-8-9-20-17-7-6-13(18)11-15(16)17/h1,3-7,10-11,16,19H,8-9H2
InChIKeyYNSDQKMWHRHQPN-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.37
Rot. Bonds2

About 6-bromo-N-(3-ethynylphenyl)-3,4-dihydro-2H-chromen-4-amine

6-bromo-N-(3-ethynylphenyl)-3,4-dihydro-2H-chromen-4-amine (PubChem CID 43755539) has the molecular formula C17H14BrNO and a molecular weight of 328.21 g/mol. Its IUPAC name is 6-bromo-N-(3-ethynylphenyl)-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name6-bromo-N-(3-ethynylphenyl)-3,4-dihydro-2H-chromen-4-amine
PubChem CID43755539
Molecular FormulaC17H14BrNO
Molecular Weight328.21 g/mol
Exact Mass327.03
IUPAC Name6-bromo-N-(3-ethynylphenyl)-3,4-dihydro-2H-chromen-4-amine
SMILESC#Cc1cccc(NC2CCOc3ccc(Br)cc32)c1
InChIInChI=1S/C17H14BrNO/c1-2-12-4-3-5-14(10-12)19-16-8-9-20-17-7-6-13(18)11-15(16)17/h1,3-7,10-11,16,19H,8-9H2
InChIKeyYNSDQKMWHRHQPN-UHFFFAOYSA-N
XLogP4.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-(2,6-dibromophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 107597702
5-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-methylphenol
CID 107700924
4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-chlorophenol
CID 107678719
5-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-fluorobenzonitrile
CID 62316798
3-[(6-methoxy-3,4-dihydro-2H-chromen-4-yl)amino]benzonitrile
CID 43762546
2-[4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]phenyl]acetonitrile
CID 43786452
6-bromo-N-(5-bromo-2-fluorophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43777607
6-bromo-N-(4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43785841
6-bromo-N-(5-bromo-2-methylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43787895
N-(4-bromophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43194572
N-(3-ethynylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43755542
6-bromo-N-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 83078339

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(3-ethynylphenyl)-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of 6-bromo-N-(3-ethynylphenyl)-3,4-dihydro-2H-chromen-4-amine (CID 43755539) is 6-bromo-N-(3-ethynylphenyl)-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for 6-bromo-N-(3-ethynylphenyl)-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for 6-bromo-N-(3-ethynylphenyl)-3,4-dihydro-2H-chromen-4-amine is C#Cc1cccc(NC2CCOc3ccc(Br)cc32)c1.
What is the InChIKey of 6-bromo-N-(3-ethynylphenyl)-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is YNSDQKMWHRHQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO/c1-2-12-4-3-5-14(10-12)19-16-8-9-20-17-7-6-13(18)11-15(16)17/h1,3-7,10-11,16,19H,8-9H2.
What are the key properties of 6-bromo-N-(3-ethynylphenyl)-3,4-dihydro-2H-chromen-4-amine?
6-bromo-N-(3-ethynylphenyl)-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 328.21 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3-ethynylphenyl)-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 43755539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).