N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)ethanamine

C17H20ClNO — CID 39394396

IUPACN-benzyl-2-(4-chloro-3,5-dimethylphenoxy)ethanamine
SMILESCc1cc(OCCNCc2ccccc2)cc(C)c1Cl
InChIInChI=1S/C17H20ClNO/c1-13-10-16(11-14(2)17(13)18)20-9-8-19-12-15-6-4-3-5-7-15/h3-7,10-11,19H,8-9,12H2,1-2H3
InChIKeyNWLZJONVBSIQQK-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.13
Rot. Bonds6

About N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)ethanamine

N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)ethanamine (PubChem CID 39394396) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)ethanamine.

Molecular Properties

Compound NameN-benzyl-2-(4-chloro-3,5-dimethylphenoxy)ethanamine
PubChem CID39394396
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC NameN-benzyl-2-(4-chloro-3,5-dimethylphenoxy)ethanamine
SMILESCc1cc(OCCNCc2ccccc2)cc(C)c1Cl
InChIInChI=1S/C17H20ClNO/c1-13-10-16(11-14(2)17(13)18)20-9-8-19-12-15-6-4-3-5-7-15/h3-7,10-11,19H,8-9,12H2,1-2H3
InChIKeyNWLZJONVBSIQQK-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chloro-3,5-dimethylphenoxy)-N-(pyridin-2-ylmethyl)ethanamine
CID 39396825
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-phenylpropanamide
CID 113103062
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
N-benzyl-2-(2,3,6-trimethylphenoxy)ethanamine
CID 39368491
N-benzyl-3-(4-chloro-3,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 2182131
N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine
CID 2181552
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine
CID 63517711
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylsulfonylethyl)ethanamine
CID 62584689
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 62582646
2-(benzylamino)ethyl bis(3-chloro-4-methylphenyl) borate
CID 67073792
4-(4-chloro-3,5-dimethylphenoxy)-N-(2-methoxyethyl)butan-1-amine
CID 62584314
2-phenoxy-N-[(3-phenoxyphenyl)methyl]ethanamine
CID 70077436

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)ethanamine?
The IUPAC name of N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)ethanamine (CID 39394396) is N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)ethanamine.
What is the SMILES notation for N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)ethanamine?
The canonical SMILES for N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)ethanamine is Cc1cc(OCCNCc2ccccc2)cc(C)c1Cl.
What is the InChIKey of N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)ethanamine?
The InChIKey is NWLZJONVBSIQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-13-10-16(11-14(2)17(13)18)20-9-8-19-12-15-6-4-3-5-7-15/h3-7,10-11,19H,8-9,12H2,1-2H3.
What are the key properties of N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)ethanamine?
N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)ethanamine has a molecular weight of 289.81 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)ethanamine is sourced from PubChem (CID 39394396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).