(4S)-6-bromo-2-butyl-2-ethyl-3,4-dihydrochromen-4-amine

C15H22BrNO — CID 104947246

IUPAC(4S)-6-bromo-2-butyl-2-ethyl-3,4-dihydrochromen-4-amine
SMILESCCCCC1(CC)C[C@H](N)c2cc(Br)ccc2O1
InChIInChI=1S/C15H22BrNO/c1-3-5-8-15(4-2)10-13(17)12-9-11(16)6-7-14(12)18-15/h6-7,9,13H,3-5,8,10,17H2,1-2H3/t13-,15?/m0/s1
InChIKeyRRUXBUHRAJBDHL-CFMCSPIPSA-N
MW312.25 g/mol
LogP4.57
Rot. Bonds4

About (4S)-6-bromo-2-butyl-2-ethyl-3,4-dihydrochromen-4-amine

(4S)-6-bromo-2-butyl-2-ethyl-3,4-dihydrochromen-4-amine (PubChem CID 104947246) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is (4S)-6-bromo-2-butyl-2-ethyl-3,4-dihydrochromen-4-amine.

Molecular Properties

Compound Name(4S)-6-bromo-2-butyl-2-ethyl-3,4-dihydrochromen-4-amine
PubChem CID104947246
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name(4S)-6-bromo-2-butyl-2-ethyl-3,4-dihydrochromen-4-amine
SMILESCCCCC1(CC)C[C@H](N)c2cc(Br)ccc2O1
InChIInChI=1S/C15H22BrNO/c1-3-5-8-15(4-2)10-13(17)12-9-11(16)6-7-14(12)18-15/h6-7,9,13H,3-5,8,10,17H2,1-2H3/t13-,15?/m0/s1
InChIKeyRRUXBUHRAJBDHL-CFMCSPIPSA-N
XLogP4.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-bromo-2-butyl-2-ethyl-3,4-dihydrochromen-4-amine?
The IUPAC name of (4S)-6-bromo-2-butyl-2-ethyl-3,4-dihydrochromen-4-amine (CID 104947246) is (4S)-6-bromo-2-butyl-2-ethyl-3,4-dihydrochromen-4-amine.
What is the SMILES notation for (4S)-6-bromo-2-butyl-2-ethyl-3,4-dihydrochromen-4-amine?
The canonical SMILES for (4S)-6-bromo-2-butyl-2-ethyl-3,4-dihydrochromen-4-amine is CCCCC1(CC)C[C@H](N)c2cc(Br)ccc2O1.
What is the InChIKey of (4S)-6-bromo-2-butyl-2-ethyl-3,4-dihydrochromen-4-amine?
The InChIKey is RRUXBUHRAJBDHL-CFMCSPIPSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-3-5-8-15(4-2)10-13(17)12-9-11(16)6-7-14(12)18-15/h6-7,9,13H,3-5,8,10,17H2,1-2H3/t13-,15?/m0/s1.
What are the key properties of (4S)-6-bromo-2-butyl-2-ethyl-3,4-dihydrochromen-4-amine?
(4S)-6-bromo-2-butyl-2-ethyl-3,4-dihydrochromen-4-amine has a molecular weight of 312.25 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-bromo-2-butyl-2-ethyl-3,4-dihydrochromen-4-amine is sourced from PubChem (CID 104947246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).