(4S)-6-bromo-2-cyclopropyl-2-methyl-3,4-dihydrochromen-4-amine

C13H16BrNO — CID 104947179

IUPAC(4S)-6-bromo-2-cyclopropyl-2-methyl-3,4-dihydrochromen-4-amine
SMILESCC1(C2CC2)C[C@H](N)c2cc(Br)ccc2O1
InChIInChI=1S/C13H16BrNO/c1-13(8-2-3-8)7-11(15)10-6-9(14)4-5-12(10)16-13/h4-6,8,11H,2-3,7,15H2,1H3/t11-,13?/m0/s1
InChIKeyABUBSGNXICWISY-AMGKYWFPSA-N
MW282.18 g/mol
LogP3.40
Rot. Bonds1

About (4S)-6-bromo-2-cyclopropyl-2-methyl-3,4-dihydrochromen-4-amine

(4S)-6-bromo-2-cyclopropyl-2-methyl-3,4-dihydrochromen-4-amine (PubChem CID 104947179) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is (4S)-6-bromo-2-cyclopropyl-2-methyl-3,4-dihydrochromen-4-amine.

Molecular Properties

Compound Name(4S)-6-bromo-2-cyclopropyl-2-methyl-3,4-dihydrochromen-4-amine
PubChem CID104947179
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name(4S)-6-bromo-2-cyclopropyl-2-methyl-3,4-dihydrochromen-4-amine
SMILESCC1(C2CC2)C[C@H](N)c2cc(Br)ccc2O1
InChIInChI=1S/C13H16BrNO/c1-13(8-2-3-8)7-11(15)10-6-9(14)4-5-12(10)16-13/h4-6,8,11H,2-3,7,15H2,1H3/t11-,13?/m0/s1
InChIKeyABUBSGNXICWISY-AMGKYWFPSA-N
XLogP3.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-2,2-diethyl-3,4-dihydrochromen-4-amine
CID 114709977
(4S)-6-bromo-4',4'-dimethylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-amine
CID 104947142
(4S)-6-bromo-3',5'-dimethylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-amine
CID 104947157
(4S)-6-bromo-2',4',4'-trimethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-amine
CID 106664675
6-bromo-2'-methylspiro[3,4-dihydrochromene-2,3'-oxolane]-4-amine
CID 114710145
(4S)-6-bromo-4'-methoxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-amine
CID 104947164
6-bromo-3',3'-dimethylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-amine
CID 114710156
(4S)-6-bromo-4'-ethylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-amine
CID 104947180
6-bromo-2'-methylspiro[3,4-dihydrochromene-2,4'-thiolane]-4-amine
CID 114710140
(4S)-6-bromo-2',4'-dimethylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-amine
CID 104947297
6-bromo-2'-ethylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-amine
CID 114710059
6-bromo-2'-methoxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-amine
CID 106875135

Frequently Asked Questions

What is the IUPAC name of (4S)-6-bromo-2-cyclopropyl-2-methyl-3,4-dihydrochromen-4-amine?
The IUPAC name of (4S)-6-bromo-2-cyclopropyl-2-methyl-3,4-dihydrochromen-4-amine (CID 104947179) is (4S)-6-bromo-2-cyclopropyl-2-methyl-3,4-dihydrochromen-4-amine.
What is the SMILES notation for (4S)-6-bromo-2-cyclopropyl-2-methyl-3,4-dihydrochromen-4-amine?
The canonical SMILES for (4S)-6-bromo-2-cyclopropyl-2-methyl-3,4-dihydrochromen-4-amine is CC1(C2CC2)C[C@H](N)c2cc(Br)ccc2O1.
What is the InChIKey of (4S)-6-bromo-2-cyclopropyl-2-methyl-3,4-dihydrochromen-4-amine?
The InChIKey is ABUBSGNXICWISY-AMGKYWFPSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-13(8-2-3-8)7-11(15)10-6-9(14)4-5-12(10)16-13/h4-6,8,11H,2-3,7,15H2,1H3/t11-,13?/m0/s1.
What are the key properties of (4S)-6-bromo-2-cyclopropyl-2-methyl-3,4-dihydrochromen-4-amine?
(4S)-6-bromo-2-cyclopropyl-2-methyl-3,4-dihydrochromen-4-amine has a molecular weight of 282.18 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-bromo-2-cyclopropyl-2-methyl-3,4-dihydrochromen-4-amine is sourced from PubChem (CID 104947179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).