N-[[4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine

C17H20ClNO — CID 63550749

IUPACN-[[4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Oc2ccc(C)cc2Cl)cc1
InChIInChI=1S/C17H20ClNO/c1-3-10-19-12-14-5-7-15(8-6-14)20-17-9-4-13(2)11-16(17)18/h4-9,11,19H,3,10,12H2,1-2H3
InChIKeyYIBPXIJVDNZBSO-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.94
Rot. Bonds6

About N-[[4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine

N-[[4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine (PubChem CID 63550749) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is N-[[4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
PubChem CID63550749
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC NameN-[[4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Oc2ccc(C)cc2Cl)cc1
InChIInChI=1S/C17H20ClNO/c1-3-10-19-12-14-5-7-15(8-6-14)20-17-9-4-13(2)11-16(17)18/h4-9,11,19H,3,10,12H2,1-2H3
InChIKeyYIBPXIJVDNZBSO-UHFFFAOYSA-N
XLogP4.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.94
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-chloro-4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 81151267
N-[[4-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine
CID 43283286
N-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 63551840
N-[[4-(2-chlorophenoxy)phenyl]methyl]propan-1-amine
CID 43282969
N-[[4-(2-chloro-5-methylphenoxy)phenyl]methyl]ethanamine
CID 43283829
N-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 114857168
N-[[4-(3-methylphenoxy)phenyl]methyl]propan-1-amine
CID 19069340
N-[[4-(4-chlorophenoxy)-3-fluorophenyl]methyl]propan-1-amine
CID 43282990
N-[[3-chloro-4-(4-propylphenoxy)phenyl]methyl]ethanamine
CID 81151266
2-[4-(2-chloro-4-methylphenoxy)phenyl]ethanamine
CID 63801979
N-[[3-(4-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine
CID 105406672
N-[[4-(3-chloro-4-fluorophenoxy)-3-methylphenyl]methyl]propan-1-amine
CID 63877804

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine (CID 63550749) is N-[[4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine is CCCNCc1ccc(Oc2ccc(C)cc2Cl)cc1.
What is the InChIKey of N-[[4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine?
The InChIKey is YIBPXIJVDNZBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-3-10-19-12-14-5-7-15(8-6-14)20-17-9-4-13(2)11-16(17)18/h4-9,11,19H,3,10,12H2,1-2H3.
What are the key properties of N-[[4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine?
N-[[4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine has a molecular weight of 289.81 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63550749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).