3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline

C18H22ClNO — CID 63451065

IUPAC3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCc2cc(C)cc(C)c2)cc1Cl
InChIInChI=1S/C18H22ClNO/c1-4-7-21-18-6-5-16(11-17(18)19)20-12-15-9-13(2)8-14(3)10-15/h5-6,8-11,20H,4,7,12H2,1-3H3
InChIKeyKEODMAYQXJTGRB-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.36
Rot. Bonds6

About 3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline

3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline (PubChem CID 63451065) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is 3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline.

Molecular Properties

Compound Name3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline
PubChem CID63451065
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCc2cc(C)cc(C)c2)cc1Cl
InChIInChI=1S/C18H22ClNO/c1-4-7-21-18-6-5-16(11-17(18)19)20-12-15-9-13(2)8-14(3)10-15/h5-6,8-11,20H,4,7,12H2,1-3H3
InChIKeyKEODMAYQXJTGRB-UHFFFAOYSA-N
XLogP5.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline 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

3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline
CID 114452683
3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
CID 63450802
3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409189
3-chloro-N-[(3-methoxyphenyl)methyl]-4-propoxyaniline
CID 60935346
3-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propoxyaniline
CID 60934618
3-chloro-4-propoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66414383
3-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-propoxyaniline
CID 55114654
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propoxyaniline
CID 63451154
5-[(3-chloro-4-propoxyanilino)methyl]furan-2-carboxylic acid
CID 63317381
3-chloro-N-[(1-methyltriazol-4-yl)methyl]-4-propoxyaniline
CID 55113512
N-[(4-aminophenyl)methyl]-3,4-dipropoxyaniline
CID 83961553
3-chloro-4-propoxy-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 62955275

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline?
The IUPAC name of 3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline (CID 63451065) is 3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline.
What is the SMILES notation for 3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline?
The canonical SMILES for 3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline is CCCOc1ccc(NCc2cc(C)cc(C)c2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline?
The InChIKey is KEODMAYQXJTGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-4-7-21-18-6-5-16(11-17(18)19)20-12-15-9-13(2)8-14(3)10-15/h5-6,8-11,20H,4,7,12H2,1-3H3.
What are the key properties of 3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline?
3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline has a molecular weight of 303.83 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline is sourced from PubChem (CID 63451065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).