N-[(3-bromophenyl)methyl]-1-(oxolan-2-yl)methanamine

C12H16BrNO — CID 2960074

IUPACN-[(3-bromophenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESBrc1cccc(CNCC2CCCO2)c1
InChIInChI=1S/C12H16BrNO/c13-11-4-1-3-10(7-11)8-14-9-12-5-2-6-15-12/h1,3-4,7,12,14H,2,5-6,8-9H2
InChIKeyMODSMIPXXVAJJP-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.72
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-1-(oxolan-2-yl)methanamine

N-[(3-bromophenyl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 2960074) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-1-(oxolan-2-yl)methanamine
PubChem CID2960074
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC NameN-[(3-bromophenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESBrc1cccc(CNCC2CCCO2)c1
InChIInChI=1S/C12H16BrNO/c13-11-4-1-3-10(7-11)8-14-9-12-5-2-6-15-12/h1,3-4,7,12,14H,2,5-6,8-9H2
InChIKeyMODSMIPXXVAJJP-UHFFFAOYSA-N
XLogP2.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[(3-bromophenyl)methyl]-1-(oxolan-2-yl)methanamine (CID 2960074) is N-[(3-bromophenyl)methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-1-(oxolan-2-yl)methanamine is Brc1cccc(CNCC2CCCO2)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is MODSMIPXXVAJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c13-11-4-1-3-10(7-11)8-14-9-12-5-2-6-15-12/h1,3-4,7,12,14H,2,5-6,8-9H2.
What are the key properties of N-[(3-bromophenyl)methyl]-1-(oxolan-2-yl)methanamine?
N-[(3-bromophenyl)methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 270.17 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 2960074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).