4-chloro-3-(pentan-2-yloxymethyl)aniline

C12H18ClNO — CID 102980604

IUPAC4-chloro-3-(pentan-2-yloxymethyl)aniline
SMILESCCCC(C)OCc1cc(N)ccc1Cl
InChIInChI=1S/C12H18ClNO/c1-3-4-9(2)15-8-10-7-11(14)5-6-12(10)13/h5-7,9H,3-4,8,14H2,1-2H3
InChIKeyZIRJHNFCWYINMQ-UHFFFAOYSA-N
MW227.73 g/mol
LogP3.63
Rot. Bonds5

About 4-chloro-3-(pentan-2-yloxymethyl)aniline

4-chloro-3-(pentan-2-yloxymethyl)aniline (PubChem CID 102980604) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 4-chloro-3-(pentan-2-yloxymethyl)aniline.

Molecular Properties

Compound Name4-chloro-3-(pentan-2-yloxymethyl)aniline
PubChem CID102980604
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name4-chloro-3-(pentan-2-yloxymethyl)aniline
SMILESCCCC(C)OCc1cc(N)ccc1Cl
InChIInChI=1S/C12H18ClNO/c1-3-4-9(2)15-8-10-7-11(14)5-6-12(10)13/h5-7,9H,3-4,8,14H2,1-2H3
InChIKeyZIRJHNFCWYINMQ-UHFFFAOYSA-N
XLogP3.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(pentan-2-yloxymethyl)aniline?
The IUPAC name of 4-chloro-3-(pentan-2-yloxymethyl)aniline (CID 102980604) is 4-chloro-3-(pentan-2-yloxymethyl)aniline.
What is the SMILES notation for 4-chloro-3-(pentan-2-yloxymethyl)aniline?
The canonical SMILES for 4-chloro-3-(pentan-2-yloxymethyl)aniline is CCCC(C)OCc1cc(N)ccc1Cl.
What is the InChIKey of 4-chloro-3-(pentan-2-yloxymethyl)aniline?
The InChIKey is ZIRJHNFCWYINMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-3-4-9(2)15-8-10-7-11(14)5-6-12(10)13/h5-7,9H,3-4,8,14H2,1-2H3.
What are the key properties of 4-chloro-3-(pentan-2-yloxymethyl)aniline?
4-chloro-3-(pentan-2-yloxymethyl)aniline has a molecular weight of 227.73 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(pentan-2-yloxymethyl)aniline is sourced from PubChem (CID 102980604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).