N-[1-(3-bromophenyl)propyl]-1,3-benzodioxol-5-amine

C16H16BrNO2 — CID 43766247

IUPACN-[1-(3-bromophenyl)propyl]-1,3-benzodioxol-5-amine
SMILESCCC(Nc1ccc2c(c1)OCO2)c1cccc(Br)c1
InChIInChI=1S/C16H16BrNO2/c1-2-14(11-4-3-5-12(17)8-11)18-13-6-7-15-16(9-13)20-10-19-15/h3-9,14,18H,2,10H2,1H3
InChIKeySFCPQBBPOJQERH-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.74
Rot. Bonds4

About N-[1-(3-bromophenyl)propyl]-1,3-benzodioxol-5-amine

N-[1-(3-bromophenyl)propyl]-1,3-benzodioxol-5-amine (PubChem CID 43766247) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)propyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)propyl]-1,3-benzodioxol-5-amine
PubChem CID43766247
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC NameN-[1-(3-bromophenyl)propyl]-1,3-benzodioxol-5-amine
SMILESCCC(Nc1ccc2c(c1)OCO2)c1cccc(Br)c1
InChIInChI=1S/C16H16BrNO2/c1-2-14(11-4-3-5-12(17)8-11)18-13-6-7-15-16(9-13)20-10-19-15/h3-9,14,18H,2,10H2,1H3
InChIKeySFCPQBBPOJQERH-UHFFFAOYSA-N
XLogP4.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine
CID 43196975
N-[1-(3-bromophenyl)propyl]-4-propan-2-ylaniline
CID 43760579
1-N-[1-(3-bromophenyl)propyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115377343
N-[1-(3-bromophenyl)propyl]-3-chloroaniline
CID 43762074
5-[1-(3-bromophenyl)propylamino]-2-methylphenol
CID 107699992
N-[1-(3-bromophenyl)propyl]-3-ethoxyaniline
CID 63453492
N-[1-(3-bromophenyl)propyl]-3-chloro-4-methoxyaniline
CID 43758118
N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193633
4-bromo-N-[1-(3-bromophenyl)propyl]-3-nitroaniline
CID 79753302
N-[1-(4-chlorophenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43096244
N-[1-(3-bromophenyl)propyl]-4-nitroaniline
CID 43785825
N-[1-(3-bromophenyl)propyl]-3-chloro-4-nitroaniline
CID 82865451

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)propyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[1-(3-bromophenyl)propyl]-1,3-benzodioxol-5-amine (CID 43766247) is N-[1-(3-bromophenyl)propyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[1-(3-bromophenyl)propyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[1-(3-bromophenyl)propyl]-1,3-benzodioxol-5-amine is CCC(Nc1ccc2c(c1)OCO2)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)propyl]-1,3-benzodioxol-5-amine?
The InChIKey is SFCPQBBPOJQERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-2-14(11-4-3-5-12(17)8-11)18-13-6-7-15-16(9-13)20-10-19-15/h3-9,14,18H,2,10H2,1H3.
What are the key properties of N-[1-(3-bromophenyl)propyl]-1,3-benzodioxol-5-amine?
N-[1-(3-bromophenyl)propyl]-1,3-benzodioxol-5-amine has a molecular weight of 334.21 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)propyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43766247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).