N-[1-(3-chlorophenyl)propyl]-4-methoxy-3-methylaniline

C17H20ClNO — CID 63455500

IUPACN-[1-(3-chlorophenyl)propyl]-4-methoxy-3-methylaniline
SMILESCCC(Nc1ccc(OC)c(C)c1)c1cccc(Cl)c1
InChIInChI=1S/C17H20ClNO/c1-4-16(13-6-5-7-14(18)11-13)19-15-8-9-17(20-3)12(2)10-15/h5-11,16,19H,4H2,1-3H3
InChIKeySHGYLRKVPIJECI-UHFFFAOYSA-N
MW289.81 g/mol
LogP5.22
Rot. Bonds5

About N-[1-(3-chlorophenyl)propyl]-4-methoxy-3-methylaniline

N-[1-(3-chlorophenyl)propyl]-4-methoxy-3-methylaniline (PubChem CID 63455500) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)propyl]-4-methoxy-3-methylaniline.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)propyl]-4-methoxy-3-methylaniline
PubChem CID63455500
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC NameN-[1-(3-chlorophenyl)propyl]-4-methoxy-3-methylaniline
SMILESCCC(Nc1ccc(OC)c(C)c1)c1cccc(Cl)c1
InChIInChI=1S/C17H20ClNO/c1-4-16(13-6-5-7-14(18)11-13)19-15-8-9-17(20-3)12(2)10-15/h5-11,16,19H,4H2,1-3H3
InChIKeySHGYLRKVPIJECI-UHFFFAOYSA-N
XLogP5.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.81
LogP ≤ 55.22
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

5-[1-(3-chlorophenyl)propylamino]-2-methoxyphenol
CID 43743809
N-[1-(3-chlorophenyl)propyl]-2-methoxyaniline
CID 43109420
N-[1-(3-bromophenyl)propyl]-3-chloro-4-methoxyaniline
CID 43758118
4-bromo-N-[1-(3-chlorophenyl)propyl]aniline
CID 43101702
3-chloro-N-[1-(3,4-dichlorophenyl)propyl]-4-methoxyaniline
CID 43758094
4-fluoro-N-[1-(3-fluorophenyl)propyl]-3-methoxyaniline
CID 114871894
2-(3-chloroanilino)-2-(3-chloro-4-methoxyphenyl)ethanol
CID 65026318
1-(3-chlorophenyl)-N-methoxypropan-1-amine
CID 82707450
N-[1-(3-bromophenyl)propyl]-3-chloroaniline
CID 43762074
N-[1-(3-chlorophenyl)propyl]-2,3-dimethylaniline
CID 43097470
4-[1-(3-chlorophenyl)propylamino]benzoic acid
CID 43321653
N-[1-(3-chlorophenyl)propyl]-3-ethynylaniline
CID 43102881

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)propyl]-4-methoxy-3-methylaniline?
The IUPAC name of N-[1-(3-chlorophenyl)propyl]-4-methoxy-3-methylaniline (CID 63455500) is N-[1-(3-chlorophenyl)propyl]-4-methoxy-3-methylaniline.
What is the SMILES notation for N-[1-(3-chlorophenyl)propyl]-4-methoxy-3-methylaniline?
The canonical SMILES for N-[1-(3-chlorophenyl)propyl]-4-methoxy-3-methylaniline is CCC(Nc1ccc(OC)c(C)c1)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)propyl]-4-methoxy-3-methylaniline?
The InChIKey is SHGYLRKVPIJECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-4-16(13-6-5-7-14(18)11-13)19-15-8-9-17(20-3)12(2)10-15/h5-11,16,19H,4H2,1-3H3.
What are the key properties of N-[1-(3-chlorophenyl)propyl]-4-methoxy-3-methylaniline?
N-[1-(3-chlorophenyl)propyl]-4-methoxy-3-methylaniline has a molecular weight of 289.81 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)propyl]-4-methoxy-3-methylaniline is sourced from PubChem (CID 63455500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).