N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]propan-1-amine

C17H19BrClNO — CID 105406866

IUPACN-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(C)c(Oc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C17H19BrClNO/c1-3-8-20-11-13-5-4-12(2)17(9-13)21-16-7-6-14(19)10-15(16)18/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyJGKQKQLJKNEODH-UHFFFAOYSA-N
MW368.70 g/mol
LogP5.70
Rot. Bonds6

About N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]propan-1-amine

N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]propan-1-amine (PubChem CID 105406866) has the molecular formula C17H19BrClNO and a molecular weight of 368.70 g/mol. Its IUPAC name is N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]propan-1-amine
PubChem CID105406866
Molecular FormulaC17H19BrClNO
Molecular Weight368.70 g/mol
Exact Mass367.03
IUPAC NameN-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(C)c(Oc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C17H19BrClNO/c1-3-8-20-11-13-5-4-12(2)17(9-13)21-16-7-6-14(19)10-15(16)18/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyJGKQKQLJKNEODH-UHFFFAOYSA-N
XLogP5.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.70
LogP ≤ 55.70
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-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]ethanamine
CID 105406870
N-[[3-(2-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine
CID 105406443
N-[[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]methyl]propan-1-amine
CID 107285167
N-[[3-(2-chloro-4-fluorophenoxy)-4-methylphenyl]methyl]propan-1-amine
CID 105407095
N-[[3-(2-bromo-4-chlorophenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 106533376
N-[[3-(4-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine
CID 105406672
1-[3-(5-chloro-2-methylphenoxy)-4-methylphenyl]-N-methylmethanamine
CID 105407414
N-[[4-(2-bromo-4-chlorophenoxy)phenyl]methyl]ethanamine
CID 43283476
N-[[3-(5-chloro-2-methoxyphenyl)-4-methylphenyl]methyl]propan-1-amine
CID 105408414
N-[[5-(2-bromo-4-chlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620748
N-[[6-(2-bromo-4-chlorophenoxy)-3-chloro-2-pyridinyl]methyl]propan-1-amine
CID 63489529
1-[3-(2,4-dichlorophenoxy)-4-methylphenyl]-N-methylmethanamine
CID 105406792

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]propan-1-amine (CID 105406866) is N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]propan-1-amine is CCCNCc1ccc(C)c(Oc2ccc(Cl)cc2Br)c1.
What is the InChIKey of N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]propan-1-amine?
The InChIKey is JGKQKQLJKNEODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO/c1-3-8-20-11-13-5-4-12(2)17(9-13)21-16-7-6-14(19)10-15(16)18/h4-7,9-10,20H,3,8,11H2,1-2H3.
What are the key properties of N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]propan-1-amine?
N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]propan-1-amine has a molecular weight of 368.70 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 105406866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).