N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine

C12H16BrNO3 — CID 43087480

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine
SMILESCOCCCNCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C12H16BrNO3/c1-15-4-2-3-14-7-9-5-10(13)12-11(6-9)16-8-17-12/h5-6,14H,2-4,7-8H2,1H3
InChIKeyFFIMNPBFKHVHPN-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.30
Rot. Bonds6

About N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine (PubChem CID 43087480) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine
PubChem CID43087480
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine
SMILESCOCCCNCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C12H16BrNO3/c1-15-4-2-3-14-7-9-5-10(13)12-11(6-9)16-8-17-12/h5-6,14H,2-4,7-8H2,1H3
InChIKeyFFIMNPBFKHVHPN-UHFFFAOYSA-N
XLogP2.30
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43087464
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43217195
4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine
CID 115608350
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115324956
5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol
CID 107302875
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923037
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43217196
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720725
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 43217125

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine (CID 43087480) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine is COCCCNCc1cc(Br)c2c(c1)OCO2.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine?
The InChIKey is FFIMNPBFKHVHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-15-4-2-3-14-7-9-5-10(13)12-11(6-9)16-8-17-12/h5-6,14H,2-4,7-8H2,1H3.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine has a molecular weight of 302.17 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 43087480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).