N-(4-bromo-3-chlorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine

C17H17BrClNO — CID 107619094

IUPACN-(4-bromo-3-chlorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine
SMILESCC1(C)CC(Nc2ccc(Br)c(Cl)c2)c2ccccc2O1
InChIInChI=1S/C17H17BrClNO/c1-17(2)10-15(12-5-3-4-6-16(12)21-17)20-11-7-8-13(18)14(19)9-11/h3-9,15,20H,10H2,1-2H3
InChIKeyLMMQTAXBAOPEQG-UHFFFAOYSA-N
MW366.69 g/mol
LogP5.82
Rot. Bonds2

About N-(4-bromo-3-chlorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine

N-(4-bromo-3-chlorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine (PubChem CID 107619094) has the molecular formula C17H17BrClNO and a molecular weight of 366.69 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine.

Molecular Properties

Compound NameN-(4-bromo-3-chlorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine
PubChem CID107619094
Molecular FormulaC17H17BrClNO
Molecular Weight366.69 g/mol
Exact Mass365.02
IUPAC NameN-(4-bromo-3-chlorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine
SMILESCC1(C)CC(Nc2ccc(Br)c(Cl)c2)c2ccccc2O1
InChIInChI=1S/C17H17BrClNO/c1-17(2)10-15(12-5-3-4-6-16(12)21-17)20-11-7-8-13(18)14(19)9-11/h3-9,15,20H,10H2,1-2H3
InChIKeyLMMQTAXBAOPEQG-UHFFFAOYSA-N
XLogP5.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.69
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chlorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine?
The IUPAC name of N-(4-bromo-3-chlorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine (CID 107619094) is N-(4-bromo-3-chlorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine.
What is the SMILES notation for N-(4-bromo-3-chlorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine?
The canonical SMILES for N-(4-bromo-3-chlorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine is CC1(C)CC(Nc2ccc(Br)c(Cl)c2)c2ccccc2O1.
What is the InChIKey of N-(4-bromo-3-chlorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine?
The InChIKey is LMMQTAXBAOPEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO/c1-17(2)10-15(12-5-3-4-6-16(12)21-17)20-11-7-8-13(18)14(19)9-11/h3-9,15,20H,10H2,1-2H3.
What are the key properties of N-(4-bromo-3-chlorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine?
N-(4-bromo-3-chlorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine has a molecular weight of 366.69 g/mol, XLogP of 5.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-chlorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine is sourced from PubChem (CID 107619094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).