3-tert-butyl-N-(2-chloroethyl)-4-methoxyaniline

C13H20ClNO — CID 115214568

IUPAC3-tert-butyl-N-(2-chloroethyl)-4-methoxyaniline
SMILESCOc1ccc(NCCCl)cc1C(C)(C)C
InChIInChI=1S/C13H20ClNO/c1-13(2,3)11-9-10(15-8-7-14)5-6-12(11)16-4/h5-6,9,15H,7-8H2,1-4H3
InChIKeyZDSXBDJYDNMKTD-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.64
Rot. Bonds4

About 3-tert-butyl-N-(2-chloroethyl)-4-methoxyaniline

3-tert-butyl-N-(2-chloroethyl)-4-methoxyaniline (PubChem CID 115214568) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 3-tert-butyl-N-(2-chloroethyl)-4-methoxyaniline.

Molecular Properties

Compound Name3-tert-butyl-N-(2-chloroethyl)-4-methoxyaniline
PubChem CID115214568
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name3-tert-butyl-N-(2-chloroethyl)-4-methoxyaniline
SMILESCOc1ccc(NCCCl)cc1C(C)(C)C
InChIInChI=1S/C13H20ClNO/c1-13(2,3)11-9-10(15-8-7-14)5-6-12(11)16-4/h5-6,9,15H,7-8H2,1-4H3
InChIKeyZDSXBDJYDNMKTD-UHFFFAOYSA-N
XLogP3.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.64
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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(3-tert-butyl-4-methoxyanilino)propan-1-ol
CID 115216613
4-(3-tert-butyl-4-methoxyanilino)butan-1-ol
CID 115217345
methyl 2-(3-tert-butyl-4-methoxyanilino)acetate
CID 115232645
N-(2,2-dimethylpropyl)-4-methoxy-3-(trifluoromethyl)aniline
CID 53417290
1-[(3-tert-butyl-4-methoxyanilino)methyl]cyclopropane-1-carbonitrile
CID 115241931
N-[2-(2-tert-butylphenoxy)ethyl]-3-chloro-4-methoxyaniline
CID 54798707
2-(3-tert-butyl-4-methoxyphenyl)-N-(methoxymethyl)ethanamine
CID 115258824
N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline
CID 115214595
N-(2-chloroethyl)-4-ethoxy-3-methylaniline
CID 115214594
N-(2-chloroethyl)-2-methoxy-4,5-dimethylaniline
CID 115214578
2-(3-tert-butyl-4-methoxyphenyl)ethylhydrazine
CID 94684195
4-bromo-N-(2-chloroethyl)-2-methoxyaniline
CID 121473214

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(2-chloroethyl)-4-methoxyaniline?
The IUPAC name of 3-tert-butyl-N-(2-chloroethyl)-4-methoxyaniline (CID 115214568) is 3-tert-butyl-N-(2-chloroethyl)-4-methoxyaniline.
What is the SMILES notation for 3-tert-butyl-N-(2-chloroethyl)-4-methoxyaniline?
The canonical SMILES for 3-tert-butyl-N-(2-chloroethyl)-4-methoxyaniline is COc1ccc(NCCCl)cc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-N-(2-chloroethyl)-4-methoxyaniline?
The InChIKey is ZDSXBDJYDNMKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-13(2,3)11-9-10(15-8-7-14)5-6-12(11)16-4/h5-6,9,15H,7-8H2,1-4H3.
What are the key properties of 3-tert-butyl-N-(2-chloroethyl)-4-methoxyaniline?
3-tert-butyl-N-(2-chloroethyl)-4-methoxyaniline has a molecular weight of 241.76 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(2-chloroethyl)-4-methoxyaniline is sourced from PubChem (CID 115214568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).