2-benzyl-6-bromo-2-ethyl-3,4-dihydrochromen-4-amine

C18H20BrNO — CID 114710150

IUPAC2-benzyl-6-bromo-2-ethyl-3,4-dihydrochromen-4-amine
SMILESCCC1(Cc2ccccc2)CC(N)c2cc(Br)ccc2O1
InChIInChI=1S/C18H20BrNO/c1-2-18(11-13-6-4-3-5-7-13)12-16(20)15-10-14(19)8-9-17(15)21-18/h3-10,16H,2,11-12,20H2,1H3
InChIKeyLSSAHSDNQDSXSQ-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.62
Rot. Bonds3

About 2-benzyl-6-bromo-2-ethyl-3,4-dihydrochromen-4-amine

2-benzyl-6-bromo-2-ethyl-3,4-dihydrochromen-4-amine (PubChem CID 114710150) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is 2-benzyl-6-bromo-2-ethyl-3,4-dihydrochromen-4-amine.

Molecular Properties

Compound Name2-benzyl-6-bromo-2-ethyl-3,4-dihydrochromen-4-amine
PubChem CID114710150
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name2-benzyl-6-bromo-2-ethyl-3,4-dihydrochromen-4-amine
SMILESCCC1(Cc2ccccc2)CC(N)c2cc(Br)ccc2O1
InChIInChI=1S/C18H20BrNO/c1-2-18(11-13-6-4-3-5-7-13)12-16(20)15-10-14(19)8-9-17(15)21-18/h3-10,16H,2,11-12,20H2,1H3
InChIKeyLSSAHSDNQDSXSQ-UHFFFAOYSA-N
XLogP4.62
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-bromo-2-ethyl-3,4-dihydrochromen-4-amine?
The IUPAC name of 2-benzyl-6-bromo-2-ethyl-3,4-dihydrochromen-4-amine (CID 114710150) is 2-benzyl-6-bromo-2-ethyl-3,4-dihydrochromen-4-amine.
What is the SMILES notation for 2-benzyl-6-bromo-2-ethyl-3,4-dihydrochromen-4-amine?
The canonical SMILES for 2-benzyl-6-bromo-2-ethyl-3,4-dihydrochromen-4-amine is CCC1(Cc2ccccc2)CC(N)c2cc(Br)ccc2O1.
What is the InChIKey of 2-benzyl-6-bromo-2-ethyl-3,4-dihydrochromen-4-amine?
The InChIKey is LSSAHSDNQDSXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-2-18(11-13-6-4-3-5-7-13)12-16(20)15-10-14(19)8-9-17(15)21-18/h3-10,16H,2,11-12,20H2,1H3.
What are the key properties of 2-benzyl-6-bromo-2-ethyl-3,4-dihydrochromen-4-amine?
2-benzyl-6-bromo-2-ethyl-3,4-dihydrochromen-4-amine has a molecular weight of 346.27 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-bromo-2-ethyl-3,4-dihydrochromen-4-amine is sourced from PubChem (CID 114710150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).