(3R)-3-(butylaminomethyl)-8-chloro-2,3-dihydrochromen-4-one

C14H18ClNO2 — CID 97355760

IUPAC(3R)-3-(butylaminomethyl)-8-chloro-2,3-dihydrochromen-4-one
SMILESCCCCNC[C@@H]1COc2c(Cl)cccc2C1=O
InChIInChI=1S/C14H18ClNO2/c1-2-3-7-16-8-10-9-18-14-11(13(10)17)5-4-6-12(14)15/h4-6,10,16H,2-3,7-9H2,1H3/t10-/m1/s1
InChIKeyVMPTYONPMWDYDY-SNVBAGLBSA-N
MW267.76 g/mol
LogP2.92
Rot. Bonds5

About (3R)-3-(butylaminomethyl)-8-chloro-2,3-dihydrochromen-4-one

(3R)-3-(butylaminomethyl)-8-chloro-2,3-dihydrochromen-4-one (PubChem CID 97355760) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is (3R)-3-(butylaminomethyl)-8-chloro-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(3R)-3-(butylaminomethyl)-8-chloro-2,3-dihydrochromen-4-one
PubChem CID97355760
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name(3R)-3-(butylaminomethyl)-8-chloro-2,3-dihydrochromen-4-one
SMILESCCCCNC[C@@H]1COc2c(Cl)cccc2C1=O
InChIInChI=1S/C14H18ClNO2/c1-2-3-7-16-8-10-9-18-14-11(13(10)17)5-4-6-12(14)15/h4-6,10,16H,2-3,7-9H2,1H3/t10-/m1/s1
InChIKeyVMPTYONPMWDYDY-SNVBAGLBSA-N
XLogP2.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(butylaminomethyl)-8-chloro-2,3-dihydrochromen-4-one?
The IUPAC name of (3R)-3-(butylaminomethyl)-8-chloro-2,3-dihydrochromen-4-one (CID 97355760) is (3R)-3-(butylaminomethyl)-8-chloro-2,3-dihydrochromen-4-one.
What is the SMILES notation for (3R)-3-(butylaminomethyl)-8-chloro-2,3-dihydrochromen-4-one?
The canonical SMILES for (3R)-3-(butylaminomethyl)-8-chloro-2,3-dihydrochromen-4-one is CCCCNC[C@@H]1COc2c(Cl)cccc2C1=O.
What is the InChIKey of (3R)-3-(butylaminomethyl)-8-chloro-2,3-dihydrochromen-4-one?
The InChIKey is VMPTYONPMWDYDY-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-2-3-7-16-8-10-9-18-14-11(13(10)17)5-4-6-12(14)15/h4-6,10,16H,2-3,7-9H2,1H3/t10-/m1/s1.
What are the key properties of (3R)-3-(butylaminomethyl)-8-chloro-2,3-dihydrochromen-4-one?
(3R)-3-(butylaminomethyl)-8-chloro-2,3-dihydrochromen-4-one has a molecular weight of 267.76 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(butylaminomethyl)-8-chloro-2,3-dihydrochromen-4-one is sourced from PubChem (CID 97355760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).