N-[[5-chloro-2-(4-ethylphenyl)phenyl]methyl]propan-1-amine

C18H22ClN — CID 66159130

IUPACN-[[5-chloro-2-(4-ethylphenyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1-c1ccc(CC)cc1
InChIInChI=1S/C18H22ClN/c1-3-11-20-13-16-12-17(19)9-10-18(16)15-7-5-14(4-2)6-8-15/h5-10,12,20H,3-4,11,13H2,1-2H3
InChIKeySWBAKFILTSUUSS-UHFFFAOYSA-N
MW287.83 g/mol
LogP5.07
Rot. Bonds6

About N-[[5-chloro-2-(4-ethylphenyl)phenyl]methyl]propan-1-amine

N-[[5-chloro-2-(4-ethylphenyl)phenyl]methyl]propan-1-amine (PubChem CID 66159130) has the molecular formula C18H22ClN and a molecular weight of 287.83 g/mol. Its IUPAC name is N-[[5-chloro-2-(4-ethylphenyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(4-ethylphenyl)phenyl]methyl]propan-1-amine
PubChem CID66159130
Molecular FormulaC18H22ClN
Molecular Weight287.83 g/mol
Exact Mass287.14
IUPAC NameN-[[5-chloro-2-(4-ethylphenyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1-c1ccc(CC)cc1
InChIInChI=1S/C18H22ClN/c1-3-11-20-13-16-12-17(19)9-10-18(16)15-7-5-14(4-2)6-8-15/h5-10,12,20H,3-4,11,13H2,1-2H3
InChIKeySWBAKFILTSUUSS-UHFFFAOYSA-N
XLogP5.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.83
LogP ≤ 55.07
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

N-[[5-chloro-2-(4-ethylphenyl)phenyl]methyl]cyclopropanamine
CID 66158934
N-[[5-chloro-2-(3-methylphenyl)phenyl]methyl]propan-1-amine
CID 66161087
N-[[5-chloro-2-(4-methoxy-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 66158083
N-[[5-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine
CID 105395708
N-[[5-chloro-2-(2,6-difluoro-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 82803406
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-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 114865323
N-[[5-chloro-2-(4-propylphenyl)phenyl]methyl]propan-2-amine
CID 66160506
N-[[5-chloro-2-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine
CID 107360564
N-[[5-chloro-2-(1-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine
CID 103131639
N-[(2,4-dichlorophenyl)methyl]-1-(4-ethylphenyl)methanamine
CID 103602762

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(4-ethylphenyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-chloro-2-(4-ethylphenyl)phenyl]methyl]propan-1-amine (CID 66159130) is N-[[5-chloro-2-(4-ethylphenyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-(4-ethylphenyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-chloro-2-(4-ethylphenyl)phenyl]methyl]propan-1-amine is CCCNCc1cc(Cl)ccc1-c1ccc(CC)cc1.
What is the InChIKey of N-[[5-chloro-2-(4-ethylphenyl)phenyl]methyl]propan-1-amine?
The InChIKey is SWBAKFILTSUUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN/c1-3-11-20-13-16-12-17(19)9-10-18(16)15-7-5-14(4-2)6-8-15/h5-10,12,20H,3-4,11,13H2,1-2H3.
What are the key properties of N-[[5-chloro-2-(4-ethylphenyl)phenyl]methyl]propan-1-amine?
N-[[5-chloro-2-(4-ethylphenyl)phenyl]methyl]propan-1-amine has a molecular weight of 287.83 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(4-ethylphenyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 66159130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).