3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline

C16H18ClNO — CID 43758115

IUPAC3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline
SMILESCOc1ccc(NC(C)c2cccc(C)c2)cc1Cl
InChIInChI=1S/C16H18ClNO/c1-11-5-4-6-13(9-11)12(2)18-14-7-8-16(19-3)15(17)10-14/h4-10,12,18H,1-3H3
InChIKeyNIGRNJYRNQACDM-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.83
Rot. Bonds4

About 3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline

3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline (PubChem CID 43758115) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline
PubChem CID43758115
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline
SMILESCOc1ccc(NC(C)c2cccc(C)c2)cc1Cl
InChIInChI=1S/C16H18ClNO/c1-11-5-4-6-13(9-11)12(2)18-14-7-8-16(19-3)15(17)10-14/h4-10,12,18H,1-3H3
InChIKeyNIGRNJYRNQACDM-UHFFFAOYSA-N
XLogP4.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.83
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

3-chloro-N-[1-(3,4-dichlorophenyl)ethyl]-4-methoxyaniline
CID 43101909
4-bromo-3-methoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 82857351
2-chloro-4,5-dimethoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 43784482
3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline
CID 43100313
methyl 2-chloro-5-[1-(3-methylphenyl)ethylamino]benzoate
CID 43778963
3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylaniline
CID 43107503
3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline
CID 43104722
3-chloro-N-[1-(2-chlorophenyl)ethyl]-4-methoxyaniline
CID 43079492
N-[1-(3-bromophenyl)ethyl]-4-chloro-3-methoxyaniline
CID 107621052
4-chloro-3-methoxy-N-(1-phenylethyl)aniline
CID 107266476
4-[bromo-(3-methylphenyl)methyl]-2-chloro-1-methoxybenzene
CID 63439421
3-chloro-4-methoxy-N-(1-thiophen-2-ylethyl)aniline
CID 43191617

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline?
The IUPAC name of 3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline (CID 43758115) is 3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline.
What is the SMILES notation for 3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline?
The canonical SMILES for 3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline is COc1ccc(NC(C)c2cccc(C)c2)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline?
The InChIKey is NIGRNJYRNQACDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-11-5-4-6-13(9-11)12(2)18-14-7-8-16(19-3)15(17)10-14/h4-10,12,18H,1-3H3.
What are the key properties of 3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline?
3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline has a molecular weight of 275.78 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline is sourced from PubChem (CID 43758115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).