(2S)-1-[(4-chloro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine

C19H23ClN2O2 — CID 134520693

IUPAC(2S)-1-[(4-chloro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc2c(c1)COc1c-2ccnc1Cl
InChIInChI=1S/C19H23ClN2O2/c1-12(2)9-19(3,21)11-24-14-4-5-15-13(8-14)10-23-17-16(15)6-7-22-18(17)20/h4-8,12H,9-11,21H2,1-3H3/t19-/m0/s1
InChIKeySDJGNPPVNDXKTF-IBGZPJMESA-N
MW346.86 g/mol
LogP4.44
Rot. Bonds5

About (2S)-1-[(4-chloro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine

(2S)-1-[(4-chloro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine (PubChem CID 134520693) has the molecular formula C19H23ClN2O2 and a molecular weight of 346.86 g/mol. Its IUPAC name is (2S)-1-[(4-chloro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[(4-chloro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine
PubChem CID134520693
Molecular FormulaC19H23ClN2O2
Molecular Weight346.86 g/mol
Exact Mass346.14
IUPAC Name(2S)-1-[(4-chloro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc2c(c1)COc1c-2ccnc1Cl
InChIInChI=1S/C19H23ClN2O2/c1-12(2)9-19(3,21)11-24-14-4-5-15-13(8-14)10-23-17-16(15)6-7-22-18(17)20/h4-8,12H,9-11,21H2,1-3H3/t19-/m0/s1
InChIKeySDJGNPPVNDXKTF-IBGZPJMESA-N
XLogP4.44
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-[(4-chloro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine
CID 134324080
[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-4-yl]carbamic acid
CID 134323996
1-(5H-chromeno[3,4-c]pyridin-8-yloxy)-2,4-dimethylpentan-2-amine
CID 141445863
[8-[(2S)-2-amino-2,4-dimethylpentoxy]-1-chloro-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid
CID 138617291
[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid
CID 138617287
N-[8-[(2R)-2-amino-2,4-dimethylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide
CID 134520651
N-[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide
CID 134324046
N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide
CID 134520625
[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]carbamic acid
CID 134324061
8-[(2S)-2-amino-2,4-dimethylpentoxy]-2-[(sulfinoamino)methyl]-6H-isochromeno[3,4-c]pyridine
CID 138617309
8-[2-methyl-4-(methylideneamino)pentoxy]-6H-isochromeno[3,4-c]pyridin-4-amine
CID 138650831
(2R)-1-[[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 118429442

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-chloro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[(4-chloro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine (CID 134520693) is (2S)-1-[(4-chloro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[(4-chloro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[(4-chloro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1ccc2c(c1)COc1c-2ccnc1Cl.
What is the InChIKey of (2S)-1-[(4-chloro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is SDJGNPPVNDXKTF-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23ClN2O2/c1-12(2)9-19(3,21)11-24-14-4-5-15-13(8-14)10-23-17-16(15)6-7-22-18(17)20/h4-8,12H,9-11,21H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-1-[(4-chloro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[(4-chloro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine has a molecular weight of 346.86 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-chloro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 134520693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).