N-[(6-bromo-2H-chromen-3-yl)methyl]-3-propan-2-yloxypropan-1-amine

C16H22BrNO2 — CID 119107757

IUPACN-[(6-bromo-2H-chromen-3-yl)methyl]-3-propan-2-yloxypropan-1-amine
SMILESCC(C)OCCCNCC1=Cc2cc(Br)ccc2OC1
InChIInChI=1S/C16H22BrNO2/c1-12(2)19-7-3-6-18-10-13-8-14-9-15(17)4-5-16(14)20-11-13/h4-5,8-9,12,18H,3,6-7,10-11H2,1-2H3
InChIKeyWLALHVDRODOSNO-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.63
Rot. Bonds7

About N-[(6-bromo-2H-chromen-3-yl)methyl]-3-propan-2-yloxypropan-1-amine

N-[(6-bromo-2H-chromen-3-yl)methyl]-3-propan-2-yloxypropan-1-amine (PubChem CID 119107757) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is N-[(6-bromo-2H-chromen-3-yl)methyl]-3-propan-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[(6-bromo-2H-chromen-3-yl)methyl]-3-propan-2-yloxypropan-1-amine
PubChem CID119107757
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC NameN-[(6-bromo-2H-chromen-3-yl)methyl]-3-propan-2-yloxypropan-1-amine
SMILESCC(C)OCCCNCC1=Cc2cc(Br)ccc2OC1
InChIInChI=1S/C16H22BrNO2/c1-12(2)19-7-3-6-18-10-13-8-14-9-15(17)4-5-16(14)20-11-13/h4-5,8-9,12,18H,3,6-7,10-11H2,1-2H3
InChIKeyWLALHVDRODOSNO-UHFFFAOYSA-N
XLogP3.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.63
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 N-[(6-bromo-2H-chromen-3-yl)methyl]-3-propan-2-yloxypropan-1-amine?
The IUPAC name of N-[(6-bromo-2H-chromen-3-yl)methyl]-3-propan-2-yloxypropan-1-amine (CID 119107757) is N-[(6-bromo-2H-chromen-3-yl)methyl]-3-propan-2-yloxypropan-1-amine.
What is the SMILES notation for N-[(6-bromo-2H-chromen-3-yl)methyl]-3-propan-2-yloxypropan-1-amine?
The canonical SMILES for N-[(6-bromo-2H-chromen-3-yl)methyl]-3-propan-2-yloxypropan-1-amine is CC(C)OCCCNCC1=Cc2cc(Br)ccc2OC1.
What is the InChIKey of N-[(6-bromo-2H-chromen-3-yl)methyl]-3-propan-2-yloxypropan-1-amine?
The InChIKey is WLALHVDRODOSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-12(2)19-7-3-6-18-10-13-8-14-9-15(17)4-5-16(14)20-11-13/h4-5,8-9,12,18H,3,6-7,10-11H2,1-2H3.
What are the key properties of N-[(6-bromo-2H-chromen-3-yl)methyl]-3-propan-2-yloxypropan-1-amine?
N-[(6-bromo-2H-chromen-3-yl)methyl]-3-propan-2-yloxypropan-1-amine has a molecular weight of 340.26 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2H-chromen-3-yl)methyl]-3-propan-2-yloxypropan-1-amine is sourced from PubChem (CID 119107757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).