3-butoxy-N-[2-(4-chlorophenyl)ethyl]aniline

C18H22ClNO — CID 54800672

IUPAC3-butoxy-N-[2-(4-chlorophenyl)ethyl]aniline
SMILESCCCCOc1cccc(NCCc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H22ClNO/c1-2-3-13-21-18-6-4-5-17(14-18)20-12-11-15-7-9-16(19)10-8-15/h4-10,14,20H,2-3,11-13H2,1H3
InChIKeyVAJQINKJGQXBAT-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.17
Rot. Bonds8

About 3-butoxy-N-[2-(4-chlorophenyl)ethyl]aniline

3-butoxy-N-[2-(4-chlorophenyl)ethyl]aniline (PubChem CID 54800672) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is 3-butoxy-N-[2-(4-chlorophenyl)ethyl]aniline.

Molecular Properties

Compound Name3-butoxy-N-[2-(4-chlorophenyl)ethyl]aniline
PubChem CID54800672
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name3-butoxy-N-[2-(4-chlorophenyl)ethyl]aniline
SMILESCCCCOc1cccc(NCCc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H22ClNO/c1-2-3-13-21-18-6-4-5-17(14-18)20-12-11-15-7-9-16(19)10-8-15/h4-10,14,20H,2-3,11-13H2,1H3
InChIKeyVAJQINKJGQXBAT-UHFFFAOYSA-N
XLogP5.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-N-octylaniline
CID 54800685
N-[2-(4-methoxyphenyl)ethyl]-3-(3-phenylpropoxy)aniline
CID 54801882
N-(3-butoxyphenyl)-2-(4-chlorophenyl)acetamide
CID 17095062
3-hexoxy-N-(3-phenylpropyl)aniline
CID 54800266
N'-(3-hexoxyphenyl)-N-(2-phenylethyl)ethane-1,2-diamine
CID 54807388
N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54808334
N-[(3-butoxyphenyl)methyl]-3-chloroaniline
CID 39394943
3-ethoxy-N-(2-phenylethyl)aniline
CID 13391245
3-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline
CID 54800670
N-butyl-3-(2-ethoxyethoxy)aniline
CID 54801731
3-butoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54800692
N-(4-chlorophenyl)-N'-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54805537

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[2-(4-chlorophenyl)ethyl]aniline?
The IUPAC name of 3-butoxy-N-[2-(4-chlorophenyl)ethyl]aniline (CID 54800672) is 3-butoxy-N-[2-(4-chlorophenyl)ethyl]aniline.
What is the SMILES notation for 3-butoxy-N-[2-(4-chlorophenyl)ethyl]aniline?
The canonical SMILES for 3-butoxy-N-[2-(4-chlorophenyl)ethyl]aniline is CCCCOc1cccc(NCCc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-butoxy-N-[2-(4-chlorophenyl)ethyl]aniline?
The InChIKey is VAJQINKJGQXBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-2-3-13-21-18-6-4-5-17(14-18)20-12-11-15-7-9-16(19)10-8-15/h4-10,14,20H,2-3,11-13H2,1H3.
What are the key properties of 3-butoxy-N-[2-(4-chlorophenyl)ethyl]aniline?
3-butoxy-N-[2-(4-chlorophenyl)ethyl]aniline has a molecular weight of 303.83 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[2-(4-chlorophenyl)ethyl]aniline is sourced from PubChem (CID 54800672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).