N-[(3-bromo-4-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine

C17H19BrFNO — CID 29222747

IUPACN-[(3-bromo-4-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
SMILESCCCOc1ccc(CNCc2ccc(F)cc2)cc1Br
InChIInChI=1S/C17H19BrFNO/c1-2-9-21-17-8-5-14(10-16(17)18)12-20-11-13-3-6-15(19)7-4-13/h3-8,10,20H,2,9,11-12H2,1H3
InChIKeySJDIEQVLZKAFMS-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.67
Rot. Bonds7

About N-[(3-bromo-4-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine

N-[(3-bromo-4-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine (PubChem CID 29222747) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is N-[(3-bromo-4-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
PubChem CID29222747
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC NameN-[(3-bromo-4-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
SMILESCCCOc1ccc(CNCc2ccc(F)cc2)cc1Br
InChIInChI=1S/C17H19BrFNO/c1-2-9-21-17-8-5-14(10-16(17)18)12-20-11-13-3-6-15(19)7-4-13/h3-8,10,20H,2,9,11-12H2,1H3
InChIKeySJDIEQVLZKAFMS-UHFFFAOYSA-N
XLogP4.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 29224737
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 63046886
N-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29222849
N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 29241395
1-(3-bromo-4-propoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine
CID 29222692
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450099
N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 29241414
2-[2-bromo-4-(ethylaminomethyl)phenoxy]ethanol
CID 63044980
N-[(3-bromo-4-propoxyphenyl)methyl]cyclopropanamine
CID 29222762
N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 66530787
N-[(3-bromo-4-methylphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 113344499
2-(4-fluorophenyl)-N-[(3-methoxy-4-propoxyphenyl)methyl]ethanamine
CID 29225866

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine?
The IUPAC name of N-[(3-bromo-4-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine (CID 29222747) is N-[(3-bromo-4-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine.
What is the SMILES notation for N-[(3-bromo-4-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine?
The canonical SMILES for N-[(3-bromo-4-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine is CCCOc1ccc(CNCc2ccc(F)cc2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine?
The InChIKey is SJDIEQVLZKAFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-2-9-21-17-8-5-14(10-16(17)18)12-20-11-13-3-6-15(19)7-4-13/h3-8,10,20H,2,9,11-12H2,1H3.
What are the key properties of N-[(3-bromo-4-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine?
N-[(3-bromo-4-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine has a molecular weight of 352.25 g/mol, XLogP of 4.67, 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-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine is sourced from PubChem (CID 29222747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).