N-[(1R)-1-(4-chlorophenyl)ethyl]-4-methoxy-3,5-dimethylaniline

C17H20ClNO — CID 102326159

IUPACN-[(1R)-1-(4-chlorophenyl)ethyl]-4-methoxy-3,5-dimethylaniline
SMILESCOc1c(C)cc(N[C@H](C)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C17H20ClNO/c1-11-9-16(10-12(2)17(11)20-4)19-13(3)14-5-7-15(18)8-6-14/h5-10,13,19H,1-4H3/t13-/m1/s1
InChIKeyKZXQPHDZHIXHIL-CYBMUJFWSA-N
MW289.81 g/mol
LogP5.14
Rot. Bonds4

About N-[(1R)-1-(4-chlorophenyl)ethyl]-4-methoxy-3,5-dimethylaniline

N-[(1R)-1-(4-chlorophenyl)ethyl]-4-methoxy-3,5-dimethylaniline (PubChem CID 102326159) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is N-[(1R)-1-(4-chlorophenyl)ethyl]-4-methoxy-3,5-dimethylaniline.

Molecular Properties

Compound NameN-[(1R)-1-(4-chlorophenyl)ethyl]-4-methoxy-3,5-dimethylaniline
PubChem CID102326159
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC NameN-[(1R)-1-(4-chlorophenyl)ethyl]-4-methoxy-3,5-dimethylaniline
SMILESCOc1c(C)cc(N[C@H](C)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C17H20ClNO/c1-11-9-16(10-12(2)17(11)20-4)19-13(3)14-5-7-15(18)8-6-14/h5-10,13,19H,1-4H3/t13-/m1/s1
InChIKeyKZXQPHDZHIXHIL-CYBMUJFWSA-N
XLogP5.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.81
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3,5-dimethyl-N-(1-phenylethyl)aniline
CID 135065193
4-chloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43107320
N-[1-(4-chlorophenyl)ethyl]-4-fluoro-3-methoxyaniline
CID 114837677
N-[1-(4-chlorophenyl)ethyl]-3,5-difluoroaniline
CID 43106541
3,4-dichloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43096908
4-[1-(4-chlorophenyl)ethylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136974912
N-[1-(4-chlorophenyl)ethyl]-6-methoxy-2-methylpyrimidin-4-amine
CID 66326911
3,5-dichloro-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43081131
4-bromo-N-[1-(4-bromophenyl)ethyl]-3,5-dimethylaniline
CID 107572230
N-[1-(4-chlorophenyl)ethyl]-3-fluoroaniline
CID 43093632
4-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,5-dimethylaniline
CID 107571978
4-chloro-2-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]aniline
CID 43101529

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-chlorophenyl)ethyl]-4-methoxy-3,5-dimethylaniline?
The IUPAC name of N-[(1R)-1-(4-chlorophenyl)ethyl]-4-methoxy-3,5-dimethylaniline (CID 102326159) is N-[(1R)-1-(4-chlorophenyl)ethyl]-4-methoxy-3,5-dimethylaniline.
What is the SMILES notation for N-[(1R)-1-(4-chlorophenyl)ethyl]-4-methoxy-3,5-dimethylaniline?
The canonical SMILES for N-[(1R)-1-(4-chlorophenyl)ethyl]-4-methoxy-3,5-dimethylaniline is COc1c(C)cc(N[C@H](C)c2ccc(Cl)cc2)cc1C.
What is the InChIKey of N-[(1R)-1-(4-chlorophenyl)ethyl]-4-methoxy-3,5-dimethylaniline?
The InChIKey is KZXQPHDZHIXHIL-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-11-9-16(10-12(2)17(11)20-4)19-13(3)14-5-7-15(18)8-6-14/h5-10,13,19H,1-4H3/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(4-chlorophenyl)ethyl]-4-methoxy-3,5-dimethylaniline?
N-[(1R)-1-(4-chlorophenyl)ethyl]-4-methoxy-3,5-dimethylaniline has a molecular weight of 289.81 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-chlorophenyl)ethyl]-4-methoxy-3,5-dimethylaniline is sourced from PubChem (CID 102326159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).