N-[[3-bromo-4-[(2-bromophenoxy)methyl]phenyl]methyl]propan-1-amine

C17H19Br2NO — CID 102772693

IUPACN-[[3-bromo-4-[(2-bromophenoxy)methyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(COc2ccccc2Br)c(Br)c1
InChIInChI=1S/C17H19Br2NO/c1-2-9-20-11-13-7-8-14(16(19)10-13)12-21-17-6-4-3-5-15(17)18/h3-8,10,20H,2,9,11-12H2,1H3
InChIKeyCVZZHAJGDXTDJH-UHFFFAOYSA-N
MW413.15 g/mol
LogP5.29
Rot. Bonds7

About N-[[3-bromo-4-[(2-bromophenoxy)methyl]phenyl]methyl]propan-1-amine

N-[[3-bromo-4-[(2-bromophenoxy)methyl]phenyl]methyl]propan-1-amine (PubChem CID 102772693) has the molecular formula C17H19Br2NO and a molecular weight of 413.15 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-bromophenoxy)methyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-bromophenoxy)methyl]phenyl]methyl]propan-1-amine
PubChem CID102772693
Molecular FormulaC17H19Br2NO
Molecular Weight413.15 g/mol
Exact Mass410.98
IUPAC NameN-[[3-bromo-4-[(2-bromophenoxy)methyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(COc2ccccc2Br)c(Br)c1
InChIInChI=1S/C17H19Br2NO/c1-2-9-20-11-13-7-8-14(16(19)10-13)12-21-17-6-4-3-5-15(17)18/h3-8,10,20H,2,9,11-12H2,1H3
InChIKeyCVZZHAJGDXTDJH-UHFFFAOYSA-N
XLogP5.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.15
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(2-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine
CID 105406443
N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine
CID 102772531
N-[[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 63046724
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine
CID 17157671
1-[3-bromo-4-[(2-fluorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 102772944
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17157670
N-[[3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine
CID 102773778
N-[[3-bromo-4-[(2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine
CID 102772848
N-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine
CID 102772329
N-[[3-bromo-4-(2-cyclopropylethoxymethyl)phenyl]methyl]propan-1-amine
CID 106205920
N-[[3-bromo-4-[(5-chloro-2-methylphenoxy)methyl]phenyl]methyl]ethanamine
CID 102773758
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450099

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-bromophenoxy)methyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-bromo-4-[(2-bromophenoxy)methyl]phenyl]methyl]propan-1-amine (CID 102772693) is N-[[3-bromo-4-[(2-bromophenoxy)methyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-[(2-bromophenoxy)methyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-bromo-4-[(2-bromophenoxy)methyl]phenyl]methyl]propan-1-amine is CCCNCc1ccc(COc2ccccc2Br)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(2-bromophenoxy)methyl]phenyl]methyl]propan-1-amine?
The InChIKey is CVZZHAJGDXTDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br2NO/c1-2-9-20-11-13-7-8-14(16(19)10-13)12-21-17-6-4-3-5-15(17)18/h3-8,10,20H,2,9,11-12H2,1H3.
What are the key properties of N-[[3-bromo-4-[(2-bromophenoxy)methyl]phenyl]methyl]propan-1-amine?
N-[[3-bromo-4-[(2-bromophenoxy)methyl]phenyl]methyl]propan-1-amine has a molecular weight of 413.15 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2-bromophenoxy)methyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 102772693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).