N-[3-(2-chlorophenyl)propyl]-4-(3-phenylpropoxy)aniline

C24H26ClNO — CID 54801149

IUPACN-[3-(2-chlorophenyl)propyl]-4-(3-phenylpropoxy)aniline
SMILESClc1ccccc1CCCNc1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C24H26ClNO/c25-24-13-5-4-11-21(24)12-6-18-26-22-14-16-23(17-15-22)27-19-7-10-20-8-2-1-3-9-20/h1-5,8-9,11,13-17,26H,6-7,10,12,18-19H2
InChIKeyNBHZBRBVTSNWRS-UHFFFAOYSA-N
MW379.93 g/mol
LogP6.40
Rot. Bonds10

About N-[3-(2-chlorophenyl)propyl]-4-(3-phenylpropoxy)aniline

N-[3-(2-chlorophenyl)propyl]-4-(3-phenylpropoxy)aniline (PubChem CID 54801149) has the molecular formula C24H26ClNO and a molecular weight of 379.93 g/mol. Its IUPAC name is N-[3-(2-chlorophenyl)propyl]-4-(3-phenylpropoxy)aniline.

Molecular Properties

Compound NameN-[3-(2-chlorophenyl)propyl]-4-(3-phenylpropoxy)aniline
PubChem CID54801149
Molecular FormulaC24H26ClNO
Molecular Weight379.93 g/mol
Exact Mass379.17
IUPAC NameN-[3-(2-chlorophenyl)propyl]-4-(3-phenylpropoxy)aniline
SMILESClc1ccccc1CCCNc1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C24H26ClNO/c25-24-13-5-4-11-21(24)12-6-18-26-22-14-16-23(17-15-22)27-19-7-10-20-8-2-1-3-9-20/h1-5,8-9,11,13-17,26H,6-7,10,12,18-19H2
InChIKeyNBHZBRBVTSNWRS-UHFFFAOYSA-N
XLogP6.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.93
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-chlorophenyl)propyl]-4-propoxyaniline
CID 54799488
N-[(2-chlorophenyl)methyl]-4-(2-phenylethoxy)aniline
CID 54800221
1-chloro-2-(3-phenoxypropyl)benzene
CID 174487660
3-[3-[4-[3-(2-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121519
3-[4-(2-phenylethoxy)anilino]propan-1-ol
CID 143523886
N-[3-(2-chlorophenyl)propyl]-2-(2-phenoxyethoxy)aniline
CID 54801396
N-[2-(2-methylphenoxy)ethyl]-4-(3-phenylpropoxy)aniline
CID 54801188
4-phenoxy-N-(3-phenylpropyl)aniline
CID 39430776
3-(2-chlorophenyl)-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]propanamide
CID 17179432
4-butoxy-N-[(2-chlorophenyl)methyl]aniline
CID 54798799
N'-[4-[(2-chlorophenyl)methoxy]phenyl]butane-1,4-diamine
CID 117097524
N-[(2-chlorophenyl)methyl]-N'-(4-propoxyphenyl)ethane-1,2-diamine
CID 54808219

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chlorophenyl)propyl]-4-(3-phenylpropoxy)aniline?
The IUPAC name of N-[3-(2-chlorophenyl)propyl]-4-(3-phenylpropoxy)aniline (CID 54801149) is N-[3-(2-chlorophenyl)propyl]-4-(3-phenylpropoxy)aniline.
What is the SMILES notation for N-[3-(2-chlorophenyl)propyl]-4-(3-phenylpropoxy)aniline?
The canonical SMILES for N-[3-(2-chlorophenyl)propyl]-4-(3-phenylpropoxy)aniline is Clc1ccccc1CCCNc1ccc(OCCCc2ccccc2)cc1.
What is the InChIKey of N-[3-(2-chlorophenyl)propyl]-4-(3-phenylpropoxy)aniline?
The InChIKey is NBHZBRBVTSNWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO/c25-24-13-5-4-11-21(24)12-6-18-26-22-14-16-23(17-15-22)27-19-7-10-20-8-2-1-3-9-20/h1-5,8-9,11,13-17,26H,6-7,10,12,18-19H2.
What are the key properties of N-[3-(2-chlorophenyl)propyl]-4-(3-phenylpropoxy)aniline?
N-[3-(2-chlorophenyl)propyl]-4-(3-phenylpropoxy)aniline has a molecular weight of 379.93 g/mol, XLogP of 6.40, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chlorophenyl)propyl]-4-(3-phenylpropoxy)aniline is sourced from PubChem (CID 54801149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).