N-[[5-chloro-2-(3-methylphenyl)phenyl]methyl]propan-1-amine

C17H20ClN — CID 66161087

IUPACN-[[5-chloro-2-(3-methylphenyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1-c1cccc(C)c1
InChIInChI=1S/C17H20ClN/c1-3-9-19-12-15-11-16(18)7-8-17(15)14-6-4-5-13(2)10-14/h4-8,10-11,19H,3,9,12H2,1-2H3
InChIKeyDJLGXIHWPOEYTD-UHFFFAOYSA-N
MW273.81 g/mol
LogP4.82
Rot. Bonds5

About N-[[5-chloro-2-(3-methylphenyl)phenyl]methyl]propan-1-amine

N-[[5-chloro-2-(3-methylphenyl)phenyl]methyl]propan-1-amine (PubChem CID 66161087) has the molecular formula C17H20ClN and a molecular weight of 273.81 g/mol. Its IUPAC name is N-[[5-chloro-2-(3-methylphenyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(3-methylphenyl)phenyl]methyl]propan-1-amine
PubChem CID66161087
Molecular FormulaC17H20ClN
Molecular Weight273.81 g/mol
Exact Mass273.13
IUPAC NameN-[[5-chloro-2-(3-methylphenyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1-c1cccc(C)c1
InChIInChI=1S/C17H20ClN/c1-3-9-19-12-15-11-16(18)7-8-17(15)14-6-4-5-13(2)10-14/h4-8,10-11,19H,3,9,12H2,1-2H3
InChIKeyDJLGXIHWPOEYTD-UHFFFAOYSA-N
XLogP4.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.81
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-chloro-2-(propylaminomethyl)phenyl]benzonitrile
CID 66161278
N-[[5-chloro-2-(2-fluoro-5-methylphenyl)phenyl]methyl]propan-1-amine
CID 66159702
N-[[5-chloro-2-(4-ethylphenyl)phenyl]methyl]propan-1-amine
CID 66159130
N-[[5-chloro-2-(4-methoxy-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 66158083
N-[[3-fluoro-4-(3-methylphenyl)phenyl]methyl]propan-1-amine
CID 81447432
N-[[5-chloro-2-(2,6-difluoro-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 82803406
5-chloro-N-methyl-N-(3-methylphenyl)-2-(propylaminomethyl)aniline
CID 114850483
N-[[4-chloro-2-(3-chloro-4-methylphenyl)phenyl]methyl]propan-1-amine
CID 115504137
N-[[5-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine
CID 105395708
N-[[5-chloro-2-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine
CID 107360564
1-[5-chloro-2-(3-propylphenyl)phenyl]-N-methylmethanamine
CID 116545376
N-[[5-chloro-2-(1-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine
CID 103131639

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(3-methylphenyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-chloro-2-(3-methylphenyl)phenyl]methyl]propan-1-amine (CID 66161087) is N-[[5-chloro-2-(3-methylphenyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-(3-methylphenyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-chloro-2-(3-methylphenyl)phenyl]methyl]propan-1-amine is CCCNCc1cc(Cl)ccc1-c1cccc(C)c1.
What is the InChIKey of N-[[5-chloro-2-(3-methylphenyl)phenyl]methyl]propan-1-amine?
The InChIKey is DJLGXIHWPOEYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN/c1-3-9-19-12-15-11-16(18)7-8-17(15)14-6-4-5-13(2)10-14/h4-8,10-11,19H,3,9,12H2,1-2H3.
What are the key properties of N-[[5-chloro-2-(3-methylphenyl)phenyl]methyl]propan-1-amine?
N-[[5-chloro-2-(3-methylphenyl)phenyl]methyl]propan-1-amine has a molecular weight of 273.81 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(3-methylphenyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 66161087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).