N-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-1-cyclopropylmethanamine

C14H18BrNO — CID 164912990

IUPACN-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-1-cyclopropylmethanamine
SMILESBrc1cc2c(c(CNCC3CC3)c1)COCC2
InChIInChI=1S/C14H18BrNO/c15-13-5-11-3-4-17-9-14(11)12(6-13)8-16-7-10-1-2-10/h5-6,10,16H,1-4,7-9H2
InChIKeyXZLZOCRWYXINGK-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.02
Rot. Bonds4

About N-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-1-cyclopropylmethanamine

N-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-1-cyclopropylmethanamine (PubChem CID 164912990) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is N-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-1-cyclopropylmethanamine.

Molecular Properties

Compound NameN-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-1-cyclopropylmethanamine
PubChem CID164912990
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC NameN-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-1-cyclopropylmethanamine
SMILESBrc1cc2c(c(CNCC3CC3)c1)COCC2
InChIInChI=1S/C14H18BrNO/c15-13-5-11-3-4-17-9-14(11)12(6-13)8-16-7-10-1-2-10/h5-6,10,16H,1-4,7-9H2
InChIKeyXZLZOCRWYXINGK-UHFFFAOYSA-N
XLogP3.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-1-cyclopropylmethanamine?
The IUPAC name of N-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-1-cyclopropylmethanamine (CID 164912990) is N-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-1-cyclopropylmethanamine.
What is the SMILES notation for N-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-1-cyclopropylmethanamine?
The canonical SMILES for N-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-1-cyclopropylmethanamine is Brc1cc2c(c(CNCC3CC3)c1)COCC2.
What is the InChIKey of N-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-1-cyclopropylmethanamine?
The InChIKey is XZLZOCRWYXINGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c15-13-5-11-3-4-17-9-14(11)12(6-13)8-16-7-10-1-2-10/h5-6,10,16H,1-4,7-9H2.
What are the key properties of N-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-1-cyclopropylmethanamine?
N-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-1-cyclopropylmethanamine has a molecular weight of 296.21 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-1-cyclopropylmethanamine is sourced from PubChem (CID 164912990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).