N-[[3-bromo-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]propan-1-amine

C17H27BrN2O — CID 102771307

IUPACN-[[3-bromo-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(CN2CCC(COC)C2)c(Br)c1
InChIInChI=1S/C17H27BrN2O/c1-3-7-19-10-14-4-5-16(17(18)9-14)12-20-8-6-15(11-20)13-21-2/h4-5,9,15,19H,3,6-8,10-13H2,1-2H3
InChIKeyBAQFTGOBKUSLPQ-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.42
Rot. Bonds8

About N-[[3-bromo-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]propan-1-amine

N-[[3-bromo-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]propan-1-amine (PubChem CID 102771307) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is N-[[3-bromo-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]propan-1-amine
PubChem CID102771307
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC NameN-[[3-bromo-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(CN2CCC(COC)C2)c(Br)c1
InChIInChI=1S/C17H27BrN2O/c1-3-7-19-10-14-4-5-16(17(18)9-14)12-20-8-6-15(11-20)13-21-2/h4-5,9,15,19H,3,6-8,10-13H2,1-2H3
InChIKeyBAQFTGOBKUSLPQ-UHFFFAOYSA-N
XLogP3.42
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.42
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-[[4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]propan-1-amine
CID 64583399
N-[[3-bromo-4-[(3-tert-butylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102771876
N-[[3-bromo-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 102771564
N-[[3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]ethanamine
CID 64583996
N-[[4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
CID 64597384
N-[[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methyl]propan-1-amine
CID 62581504
N-[[3-[[4-(methoxymethyl)piperidin-1-yl]methyl]furan-2-yl]methyl]propan-1-amine
CID 63978913
N-[[3-bromo-4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 103539667
N-[[3-bromo-4-(2-cyclopropylethoxymethyl)phenyl]methyl]propan-1-amine
CID 106205920
N-[[4-fluoro-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]cyclopropanamine
CID 107455188
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 65322924
N-[[3-bromo-4-[(2,5-dimethylmorpholin-4-yl)methyl]phenyl]methyl]propan-1-amine
CID 102769704

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-bromo-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]propan-1-amine (CID 102771307) is N-[[3-bromo-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-bromo-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]propan-1-amine is CCCNCc1ccc(CN2CCC(COC)C2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]propan-1-amine?
The InChIKey is BAQFTGOBKUSLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-3-7-19-10-14-4-5-16(17(18)9-14)12-20-8-6-15(11-20)13-21-2/h4-5,9,15,19H,3,6-8,10-13H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]propan-1-amine?
N-[[3-bromo-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]propan-1-amine has a molecular weight of 355.32 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 102771307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).