(4S)-6-chloro-2-(3,5-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-chromen-4-amine

C17H22ClNO — CID 103278027

IUPAC(4S)-6-chloro-2-(3,5-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-chromen-4-amine
SMILESCC1=CC(C)CC(C2C[C@H](N)c3cc(Cl)ccc3O2)C1
InChIInChI=1S/C17H22ClNO/c1-10-5-11(2)7-12(6-10)17-9-15(19)14-8-13(18)3-4-16(14)20-17/h3-5,8,10,12,15,17H,6-7,9,19H2,1-2H3/t10?,12?,15-,17?/m0/s1
InChIKeyBMKRGGUWQDDRDO-GGCLSOKZSA-N
MW291.82 g/mol
LogP4.48
Rot. Bonds1

About (4S)-6-chloro-2-(3,5-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-chromen-4-amine

(4S)-6-chloro-2-(3,5-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-chromen-4-amine (PubChem CID 103278027) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is (4S)-6-chloro-2-(3,5-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name(4S)-6-chloro-2-(3,5-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-chromen-4-amine
PubChem CID103278027
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC Name(4S)-6-chloro-2-(3,5-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-chromen-4-amine
SMILESCC1=CC(C)CC(C2C[C@H](N)c3cc(Cl)ccc3O2)C1
InChIInChI=1S/C17H22ClNO/c1-10-5-11(2)7-12(6-10)17-9-15(19)14-8-13(18)3-4-16(14)20-17/h3-5,8,10,12,15,17H,6-7,9,19H2,1-2H3/t10?,12?,15-,17?/m0/s1
InChIKeyBMKRGGUWQDDRDO-GGCLSOKZSA-N
XLogP4.48
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-2-(3,5-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of (4S)-6-chloro-2-(3,5-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-chromen-4-amine (CID 103278027) is (4S)-6-chloro-2-(3,5-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for (4S)-6-chloro-2-(3,5-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for (4S)-6-chloro-2-(3,5-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-chromen-4-amine is CC1=CC(C)CC(C2C[C@H](N)c3cc(Cl)ccc3O2)C1.
What is the InChIKey of (4S)-6-chloro-2-(3,5-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is BMKRGGUWQDDRDO-GGCLSOKZSA-N. The full InChI is InChI=1S/C17H22ClNO/c1-10-5-11(2)7-12(6-10)17-9-15(19)14-8-13(18)3-4-16(14)20-17/h3-5,8,10,12,15,17H,6-7,9,19H2,1-2H3/t10?,12?,15-,17?/m0/s1.
What are the key properties of (4S)-6-chloro-2-(3,5-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-chromen-4-amine?
(4S)-6-chloro-2-(3,5-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 291.82 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-2-(3,5-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 103278027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).