N-[(6-bromo-2,3-dimethoxyphenyl)methyl]pentan-1-amine

C14H22BrNO2 — CID 66537363

IUPACN-[(6-bromo-2,3-dimethoxyphenyl)methyl]pentan-1-amine
SMILESCCCCCNCc1c(Br)ccc(OC)c1OC
InChIInChI=1S/C14H22BrNO2/c1-4-5-6-9-16-10-11-12(15)7-8-13(17-2)14(11)18-3/h7-8,16H,4-6,9-10H2,1-3H3
InChIKeyNGZBRVFMCRIEBG-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.75
Rot. Bonds8

About N-[(6-bromo-2,3-dimethoxyphenyl)methyl]pentan-1-amine

N-[(6-bromo-2,3-dimethoxyphenyl)methyl]pentan-1-amine (PubChem CID 66537363) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is N-[(6-bromo-2,3-dimethoxyphenyl)methyl]pentan-1-amine.

Molecular Properties

Compound NameN-[(6-bromo-2,3-dimethoxyphenyl)methyl]pentan-1-amine
PubChem CID66537363
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC NameN-[(6-bromo-2,3-dimethoxyphenyl)methyl]pentan-1-amine
SMILESCCCCCNCc1c(Br)ccc(OC)c1OC
InChIInChI=1S/C14H22BrNO2/c1-4-5-6-9-16-10-11-12(15)7-8-13(17-2)14(11)18-3/h7-8,16H,4-6,9-10H2,1-3H3
InChIKeyNGZBRVFMCRIEBG-UHFFFAOYSA-N
XLogP3.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.75
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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Related Compounds

N-[(6-bromo-2,3-dimethoxyphenyl)methyl]octan-1-amine
CID 66537434
N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]butan-1-amine
CID 66537181
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 66538948
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 66537297
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 66536990
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 66536502
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 66537318
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine
CID 66536578
2-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]ethanol
CID 66537178
N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 66539002
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 66537474
2-[2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]ethylamino]ethanol
CID 66538981

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]pentan-1-amine?
The IUPAC name of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]pentan-1-amine (CID 66537363) is N-[(6-bromo-2,3-dimethoxyphenyl)methyl]pentan-1-amine.
What is the SMILES notation for N-[(6-bromo-2,3-dimethoxyphenyl)methyl]pentan-1-amine?
The canonical SMILES for N-[(6-bromo-2,3-dimethoxyphenyl)methyl]pentan-1-amine is CCCCCNCc1c(Br)ccc(OC)c1OC.
What is the InChIKey of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]pentan-1-amine?
The InChIKey is NGZBRVFMCRIEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-4-5-6-9-16-10-11-12(15)7-8-13(17-2)14(11)18-3/h7-8,16H,4-6,9-10H2,1-3H3.
What are the key properties of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]pentan-1-amine?
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]pentan-1-amine has a molecular weight of 316.24 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2,3-dimethoxyphenyl)methyl]pentan-1-amine is sourced from PubChem (CID 66537363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).