N-[[3-[(3-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine

C18H22BrNO — CID 82808184

IUPACN-[[3-[(3-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(COCc2cccc(Br)c2)c1
InChIInChI=1S/C18H22BrNO/c1-2-9-20-12-15-5-3-6-16(10-15)13-21-14-17-7-4-8-18(19)11-17/h3-8,10-11,20H,2,9,12-14H2,1H3
InChIKeyYPKNXUOZGXBNFS-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.67
Rot. Bonds8

About N-[[3-[(3-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine

N-[[3-[(3-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine (PubChem CID 82808184) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is N-[[3-[(3-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[(3-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine
PubChem CID82808184
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC NameN-[[3-[(3-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(COCc2cccc(Br)c2)c1
InChIInChI=1S/C18H22BrNO/c1-2-9-20-12-15-5-3-6-16(10-15)13-21-14-17-7-4-8-18(19)11-17/h3-8,10-11,20H,2,9,12-14H2,1H3
InChIKeyYPKNXUOZGXBNFS-UHFFFAOYSA-N
XLogP4.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.67
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-[(3-chlorophenyl)methoxymethyl]phenyl]methyl]propan-1-amine
CID 65125794
N-[[3-(3-bromophenoxy)phenyl]methyl]propan-1-amine
CID 63943681
3-[(3-bromophenyl)methoxy]-2-methyl-N-propylpropan-1-amine
CID 103075001
N-[[3-[(4-bromophenyl)methoxymethyl]phenyl]methyl]ethanamine
CID 82831547
N-[[4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine
CID 82808490
N-[[5-[(3-bromophenyl)methoxymethyl]furan-3-yl]methyl]ethanamine
CID 82832395
1-bromo-3-(propoxymethyl)benzene
CID 57057286
N-[[3-[(3-bromo-5-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine
CID 81313712
N-[(3-bromophenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride
CID 17214537
N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]propan-1-amine
CID 83138173
N-[(3-bromophenyl)methyl]-3-methoxy-3-methylbutan-1-amine
CID 103033220
3-(propylaminomethyl)phenol
CID 10725714

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[(3-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine (CID 82808184) is N-[[3-[(3-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[(3-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[(3-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine is CCCNCc1cccc(COCc2cccc(Br)c2)c1.
What is the InChIKey of N-[[3-[(3-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine?
The InChIKey is YPKNXUOZGXBNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-2-9-20-12-15-5-3-6-16(10-15)13-21-14-17-7-4-8-18(19)11-17/h3-8,10-11,20H,2,9,12-14H2,1H3.
What are the key properties of N-[[3-[(3-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine?
N-[[3-[(3-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine has a molecular weight of 348.28 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 82808184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).