3-[(6-chloro-2H-chromen-3-yl)methylamino]-4-methoxy-3-methylbutan-1-ol

C16H22ClNO3 — CID 111824912

IUPAC3-[(6-chloro-2H-chromen-3-yl)methylamino]-4-methoxy-3-methylbutan-1-ol
SMILESCOCC(C)(CCO)NCC1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C16H22ClNO3/c1-16(5-6-19,11-20-2)18-9-12-7-13-8-14(17)3-4-15(13)21-10-12/h3-4,7-8,18-19H,5-6,9-11H2,1-2H3
InChIKeyVJIRJCNZCQLLMV-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.49
Rot. Bonds7

About 3-[(6-chloro-2H-chromen-3-yl)methylamino]-4-methoxy-3-methylbutan-1-ol

3-[(6-chloro-2H-chromen-3-yl)methylamino]-4-methoxy-3-methylbutan-1-ol (PubChem CID 111824912) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 3-[(6-chloro-2H-chromen-3-yl)methylamino]-4-methoxy-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-[(6-chloro-2H-chromen-3-yl)methylamino]-4-methoxy-3-methylbutan-1-ol
PubChem CID111824912
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name3-[(6-chloro-2H-chromen-3-yl)methylamino]-4-methoxy-3-methylbutan-1-ol
SMILESCOCC(C)(CCO)NCC1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C16H22ClNO3/c1-16(5-6-19,11-20-2)18-9-12-7-13-8-14(17)3-4-15(13)21-10-12/h3-4,7-8,18-19H,5-6,9-11H2,1-2H3
InChIKeyVJIRJCNZCQLLMV-UHFFFAOYSA-N
XLogP2.49
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2H-chromen-3-yl)methylamino]-4-methoxy-3-methylbutan-1-ol?
The IUPAC name of 3-[(6-chloro-2H-chromen-3-yl)methylamino]-4-methoxy-3-methylbutan-1-ol (CID 111824912) is 3-[(6-chloro-2H-chromen-3-yl)methylamino]-4-methoxy-3-methylbutan-1-ol.
What is the SMILES notation for 3-[(6-chloro-2H-chromen-3-yl)methylamino]-4-methoxy-3-methylbutan-1-ol?
The canonical SMILES for 3-[(6-chloro-2H-chromen-3-yl)methylamino]-4-methoxy-3-methylbutan-1-ol is COCC(C)(CCO)NCC1=Cc2cc(Cl)ccc2OC1.
What is the InChIKey of 3-[(6-chloro-2H-chromen-3-yl)methylamino]-4-methoxy-3-methylbutan-1-ol?
The InChIKey is VJIRJCNZCQLLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-16(5-6-19,11-20-2)18-9-12-7-13-8-14(17)3-4-15(13)21-10-12/h3-4,7-8,18-19H,5-6,9-11H2,1-2H3.
What are the key properties of 3-[(6-chloro-2H-chromen-3-yl)methylamino]-4-methoxy-3-methylbutan-1-ol?
3-[(6-chloro-2H-chromen-3-yl)methylamino]-4-methoxy-3-methylbutan-1-ol has a molecular weight of 311.81 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2H-chromen-3-yl)methylamino]-4-methoxy-3-methylbutan-1-ol is sourced from PubChem (CID 111824912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).