(4S)-7-bromo-2-methyl-2-pentyl-3,4-dihydrochromen-4-amine

C15H22BrNO — CID 104945747

IUPAC(4S)-7-bromo-2-methyl-2-pentyl-3,4-dihydrochromen-4-amine
SMILESCCCCCC1(C)C[C@H](N)c2ccc(Br)cc2O1
InChIInChI=1S/C15H22BrNO/c1-3-4-5-8-15(2)10-13(17)12-7-6-11(16)9-14(12)18-15/h6-7,9,13H,3-5,8,10,17H2,1-2H3/t13-,15?/m0/s1
InChIKeyLPXMYKBGJGFQPT-CFMCSPIPSA-N
MW312.25 g/mol
LogP4.57
Rot. Bonds4

About (4S)-7-bromo-2-methyl-2-pentyl-3,4-dihydrochromen-4-amine

(4S)-7-bromo-2-methyl-2-pentyl-3,4-dihydrochromen-4-amine (PubChem CID 104945747) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is (4S)-7-bromo-2-methyl-2-pentyl-3,4-dihydrochromen-4-amine.

Molecular Properties

Compound Name(4S)-7-bromo-2-methyl-2-pentyl-3,4-dihydrochromen-4-amine
PubChem CID104945747
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name(4S)-7-bromo-2-methyl-2-pentyl-3,4-dihydrochromen-4-amine
SMILESCCCCCC1(C)C[C@H](N)c2ccc(Br)cc2O1
InChIInChI=1S/C15H22BrNO/c1-3-4-5-8-15(2)10-13(17)12-7-6-11(16)9-14(12)18-15/h6-7,9,13H,3-5,8,10,17H2,1-2H3/t13-,15?/m0/s1
InChIKeyLPXMYKBGJGFQPT-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

Computed Properties (RDKit)

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

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Related Compounds

(4R)-7-fluoro-2-methyl-2-pentyl-3,4-dihydrochromen-4-amine
CID 104947950
(4R)-2-heptyl-7-methoxy-2-methyl-3,4-dihydrochromen-4-amine
CID 104944785
(4S)-7-bromo-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 97050676
(4R)-6-chloro-2-heptyl-2-methyl-3,4-dihydrochromen-4-amine
CID 104944982
(4R)-2-hexyl-6-methoxy-2-methyl-3,4-dihydrochromen-4-amine
CID 104946989
(4S)-6-bromo-2-butyl-2-ethyl-3,4-dihydrochromen-4-amine
CID 104947246
(4S)-7-bromo-4'-propylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-amine
CID 104945678
7-bromo-4',4'-dimethylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-amine
CID 114709132
(4S)-7-bromo-2-ethyl-2-methyl-3,4-dihydrochromen-4-ol
CID 104949705
7-bromo-2-pentyl-3,4-dihydro-2H-chromen-4-amine
CID 114709267
7-bromo-2',6'-dimethylspiro[3,4-dihydrochromene-2,4'-oxane]-4-amine
CID 114709220
(4R)-7-bromo-4'-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-amine
CID 104945573

Frequently Asked Questions

What is the IUPAC name of (4S)-7-bromo-2-methyl-2-pentyl-3,4-dihydrochromen-4-amine?
The IUPAC name of (4S)-7-bromo-2-methyl-2-pentyl-3,4-dihydrochromen-4-amine (CID 104945747) is (4S)-7-bromo-2-methyl-2-pentyl-3,4-dihydrochromen-4-amine.
What is the SMILES notation for (4S)-7-bromo-2-methyl-2-pentyl-3,4-dihydrochromen-4-amine?
The canonical SMILES for (4S)-7-bromo-2-methyl-2-pentyl-3,4-dihydrochromen-4-amine is CCCCCC1(C)C[C@H](N)c2ccc(Br)cc2O1.
What is the InChIKey of (4S)-7-bromo-2-methyl-2-pentyl-3,4-dihydrochromen-4-amine?
The InChIKey is LPXMYKBGJGFQPT-CFMCSPIPSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-3-4-5-8-15(2)10-13(17)12-7-6-11(16)9-14(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)-7-bromo-2-methyl-2-pentyl-3,4-dihydrochromen-4-amine?
(4S)-7-bromo-2-methyl-2-pentyl-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)-7-bromo-2-methyl-2-pentyl-3,4-dihydrochromen-4-amine is sourced from PubChem (CID 104945747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).