(4S)-7-bromo-2-pentan-3-yl-3,4-dihydro-2H-chromen-4-amine

C14H20BrNO — CID 104945654

IUPAC(4S)-7-bromo-2-pentan-3-yl-3,4-dihydro-2H-chromen-4-amine
SMILESCCC(CC)C1C[C@H](N)c2ccc(Br)cc2O1
InChIInChI=1S/C14H20BrNO/c1-3-9(4-2)13-8-12(16)11-6-5-10(15)7-14(11)17-13/h5-7,9,12-13H,3-4,8,16H2,1-2H3/t12-,13?/m0/s1
InChIKeyVUYISNDSVGXHSG-UEWDXFNNSA-N
MW298.22 g/mol
LogP4.04
Rot. Bonds3

About (4S)-7-bromo-2-pentan-3-yl-3,4-dihydro-2H-chromen-4-amine

(4S)-7-bromo-2-pentan-3-yl-3,4-dihydro-2H-chromen-4-amine (PubChem CID 104945654) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is (4S)-7-bromo-2-pentan-3-yl-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name(4S)-7-bromo-2-pentan-3-yl-3,4-dihydro-2H-chromen-4-amine
PubChem CID104945654
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name(4S)-7-bromo-2-pentan-3-yl-3,4-dihydro-2H-chromen-4-amine
SMILESCCC(CC)C1C[C@H](N)c2ccc(Br)cc2O1
InChIInChI=1S/C14H20BrNO/c1-3-9(4-2)13-8-12(16)11-6-5-10(15)7-14(11)17-13/h5-7,9,12-13H,3-4,8,16H2,1-2H3/t12-,13?/m0/s1
InChIKeyVUYISNDSVGXHSG-UEWDXFNNSA-N
XLogP4.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-2-pentan-3-yl-3,4-dihydro-2H-chromen-4-amine
CID 104946122
7-bromo-2-pentyl-3,4-dihydro-2H-chromen-4-amine
CID 114709267
(4R)-7-bromo-2-(4-ethylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104945365
(4S)-2-butan-2-yl-7-fluoro-3,4-dihydro-2H-chromen-4-amine
CID 104947666
(4S)-7-bromo-2-(2-ethylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104945625
7-bromo-2-(3-bromophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 114709292
(4S)-7-bromo-2-cyclobutyl-3,4-dihydro-2H-chromen-4-amine
CID 104945810
(4R)-7-bromo-2-(5-bromo-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104945420
(4S)-7-bromo-2-cyclohexyl-3,4-dihydro-2H-chromen-4-amine
CID 104945742
(4R)-7-bromo-2-cycloheptyl-3,4-dihydro-2H-chromen-4-amine
CID 104945493
7-bromo-2-pentan-2-yl-3,4-dihydro-2H-chromen-4-ol
CID 114714790
(4R)-7-bromo-2-[4-(methoxymethyl)phenyl]-3,4-dihydro-2H-chromen-4-amine
CID 104945465

Frequently Asked Questions

What is the IUPAC name of (4S)-7-bromo-2-pentan-3-yl-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of (4S)-7-bromo-2-pentan-3-yl-3,4-dihydro-2H-chromen-4-amine (CID 104945654) is (4S)-7-bromo-2-pentan-3-yl-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for (4S)-7-bromo-2-pentan-3-yl-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for (4S)-7-bromo-2-pentan-3-yl-3,4-dihydro-2H-chromen-4-amine is CCC(CC)C1C[C@H](N)c2ccc(Br)cc2O1.
What is the InChIKey of (4S)-7-bromo-2-pentan-3-yl-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is VUYISNDSVGXHSG-UEWDXFNNSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-3-9(4-2)13-8-12(16)11-6-5-10(15)7-14(11)17-13/h5-7,9,12-13H,3-4,8,16H2,1-2H3/t12-,13?/m0/s1.
What are the key properties of (4S)-7-bromo-2-pentan-3-yl-3,4-dihydro-2H-chromen-4-amine?
(4S)-7-bromo-2-pentan-3-yl-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 298.22 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-bromo-2-pentan-3-yl-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 104945654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).