N-[[3-bromo-4-[(2,5-dimethylmorpholin-4-yl)methyl]phenyl]methyl]propan-1-amine

C17H27BrN2O — CID 102769704

IUPACN-[[3-bromo-4-[(2,5-dimethylmorpholin-4-yl)methyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(CN2CC(C)OCC2C)c(Br)c1
InChIInChI=1S/C17H27BrN2O/c1-4-7-19-9-15-5-6-16(17(18)8-15)11-20-10-14(3)21-12-13(20)2/h5-6,8,13-14,19H,4,7,9-12H2,1-3H3
InChIKeyNDLWXSJEBMUJIM-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.56
Rot. Bonds6

About N-[[3-bromo-4-[(2,5-dimethylmorpholin-4-yl)methyl]phenyl]methyl]propan-1-amine

N-[[3-bromo-4-[(2,5-dimethylmorpholin-4-yl)methyl]phenyl]methyl]propan-1-amine (PubChem CID 102769704) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2,5-dimethylmorpholin-4-yl)methyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2,5-dimethylmorpholin-4-yl)methyl]phenyl]methyl]propan-1-amine
PubChem CID102769704
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC NameN-[[3-bromo-4-[(2,5-dimethylmorpholin-4-yl)methyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(CN2CC(C)OCC2C)c(Br)c1
InChIInChI=1S/C17H27BrN2O/c1-4-7-19-9-15-5-6-16(17(18)8-15)11-20-10-14(3)21-12-13(20)2/h5-6,8,13-14,19H,4,7,9-12H2,1-3H3
InChIKeyNDLWXSJEBMUJIM-UHFFFAOYSA-N
XLogP3.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.56
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-[[3-bromo-4-[(2,5-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 102769702
1-[3-bromo-4-[(5-ethyl-2-methylmorpholin-4-yl)methyl]phenyl]-N-methylmethanamine
CID 102770635
N-[[3-bromo-4-[(2,4-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102772024
2-bromo-4-[(2,5-dimethylmorpholin-4-yl)methyl]phenol
CID 82977068
N-[[3-bromo-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]propan-1-amine
CID 102771307
N-[[3-bromo-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 102771564
N-[[5-[(2,5-dimethylmorpholin-4-yl)methyl]furan-3-yl]methyl]ethanamine
CID 55074754
N-[[2-[(2,5-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 62432447
N-[[4-fluoro-3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 107453703
N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-bromophenyl]methyl]ethanamine
CID 102770301
N-[[4-(2,5-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]propan-1-amine
CID 81246776
N-[[1-[2-(2,5-dimethylmorpholin-4-yl)ethyl]triazol-4-yl]methyl]propan-1-amine
CID 62433705

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2,5-dimethylmorpholin-4-yl)methyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-bromo-4-[(2,5-dimethylmorpholin-4-yl)methyl]phenyl]methyl]propan-1-amine (CID 102769704) is N-[[3-bromo-4-[(2,5-dimethylmorpholin-4-yl)methyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-[(2,5-dimethylmorpholin-4-yl)methyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-bromo-4-[(2,5-dimethylmorpholin-4-yl)methyl]phenyl]methyl]propan-1-amine is CCCNCc1ccc(CN2CC(C)OCC2C)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(2,5-dimethylmorpholin-4-yl)methyl]phenyl]methyl]propan-1-amine?
The InChIKey is NDLWXSJEBMUJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-4-7-19-9-15-5-6-16(17(18)8-15)11-20-10-14(3)21-12-13(20)2/h5-6,8,13-14,19H,4,7,9-12H2,1-3H3.
What are the key properties of N-[[3-bromo-4-[(2,5-dimethylmorpholin-4-yl)methyl]phenyl]methyl]propan-1-amine?
N-[[3-bromo-4-[(2,5-dimethylmorpholin-4-yl)methyl]phenyl]methyl]propan-1-amine has a molecular weight of 355.32 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2,5-dimethylmorpholin-4-yl)methyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 102769704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).