2-(4-butylphenoxy)-3-chloroaniline

C16H18ClNO — CID 115492204

IUPAC2-(4-butylphenoxy)-3-chloroaniline
SMILESCCCCc1ccc(Oc2c(N)cccc2Cl)cc1
InChIInChI=1S/C16H18ClNO/c1-2-3-5-12-8-10-13(11-9-12)19-16-14(17)6-4-7-15(16)18/h4,6-11H,2-3,5,18H2,1H3
InChIKeyAOEUIHOVUFVHCA-UHFFFAOYSA-N
MW275.78 g/mol
LogP5.06
Rot. Bonds5

About 2-(4-butylphenoxy)-3-chloroaniline

2-(4-butylphenoxy)-3-chloroaniline (PubChem CID 115492204) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 2-(4-butylphenoxy)-3-chloroaniline.

Molecular Properties

Compound Name2-(4-butylphenoxy)-3-chloroaniline
PubChem CID115492204
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name2-(4-butylphenoxy)-3-chloroaniline
SMILESCCCCc1ccc(Oc2c(N)cccc2Cl)cc1
InChIInChI=1S/C16H18ClNO/c1-2-3-5-12-8-10-13(11-9-12)19-16-14(17)6-4-7-15(16)18/h4,6-11H,2-3,5,18H2,1H3
InChIKeyAOEUIHOVUFVHCA-UHFFFAOYSA-N
XLogP5.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.78
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(4-butylphenoxy)-3-chloroaniline 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-methyl-2-(4-propylphenoxy)aniline
CID 115550956
3-chloro-2-(4-iodophenoxy)aniline
CID 43144713
2-(4-butylphenoxy)-4-chloroaniline
CID 115492256
3-chloro-2-[4-[(3,5-dichloroanilino)methyl]phenoxy]aniline
CID 155539893
2-butyl-3-chloroaniline
CID 14012386
3-chloro-2-[4-[(3-chloroanilino)methyl]phenoxy]aniline
CID 155545085
3-chloro-2-(3,5-dimethylphenoxy)aniline
CID 26189205
3-chloro-2-propoxyaniline
CID 14618927
3-[[4-(2-amino-6-chlorophenoxy)phenyl]methylamino]phenol
CID 155556671
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
O-(4-butylphenyl)hydroxylamine
CID 176620577
2-(4-butylphenoxy)-3-methylbenzoic acid
CID 107112600

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenoxy)-3-chloroaniline?
The IUPAC name of 2-(4-butylphenoxy)-3-chloroaniline (CID 115492204) is 2-(4-butylphenoxy)-3-chloroaniline.
What is the SMILES notation for 2-(4-butylphenoxy)-3-chloroaniline?
The canonical SMILES for 2-(4-butylphenoxy)-3-chloroaniline is CCCCc1ccc(Oc2c(N)cccc2Cl)cc1.
What is the InChIKey of 2-(4-butylphenoxy)-3-chloroaniline?
The InChIKey is AOEUIHOVUFVHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-2-3-5-12-8-10-13(11-9-12)19-16-14(17)6-4-7-15(16)18/h4,6-11H,2-3,5,18H2,1H3.
What are the key properties of 2-(4-butylphenoxy)-3-chloroaniline?
2-(4-butylphenoxy)-3-chloroaniline has a molecular weight of 275.78 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenoxy)-3-chloroaniline is sourced from PubChem (CID 115492204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).