5-tert-butyl-N-(2-chloroethyl)-2-methoxy-N-methylaniline

C14H22ClNO — CID 115214686

IUPAC5-tert-butyl-N-(2-chloroethyl)-2-methoxy-N-methylaniline
SMILESCOc1ccc(C(C)(C)C)cc1N(C)CCCl
InChIInChI=1S/C14H22ClNO/c1-14(2,3)11-6-7-13(17-5)12(10-11)16(4)9-8-15/h6-7,10H,8-9H2,1-5H3
InChIKeyHYSYWNOBYXVINQ-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.67
Rot. Bonds4

About 5-tert-butyl-N-(2-chloroethyl)-2-methoxy-N-methylaniline

5-tert-butyl-N-(2-chloroethyl)-2-methoxy-N-methylaniline (PubChem CID 115214686) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is 5-tert-butyl-N-(2-chloroethyl)-2-methoxy-N-methylaniline.

Molecular Properties

Compound Name5-tert-butyl-N-(2-chloroethyl)-2-methoxy-N-methylaniline
PubChem CID115214686
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name5-tert-butyl-N-(2-chloroethyl)-2-methoxy-N-methylaniline
SMILESCOc1ccc(C(C)(C)C)cc1N(C)CCCl
InChIInChI=1S/C14H22ClNO/c1-14(2,3)11-6-7-13(17-5)12(10-11)16(4)9-8-15/h6-7,10H,8-9H2,1-5H3
InChIKeyHYSYWNOBYXVINQ-UHFFFAOYSA-N
XLogP3.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-2-methoxy-N-(methoxymethyl)-N-methylaniline
CID 115258334
4-(5-tert-butyl-2-methoxy-N-methylanilino)butan-1-ol
CID 115217458
N-(5-tert-butyl-2-methoxyphenyl)-2-hydroxy-N-methylacetamide
CID 115139672
N-(2-chloroethyl)-2,5-dimethoxy-N,4-dimethylaniline
CID 115214731
N-(5-tert-butyl-2-methoxyphenyl)-N-methylcarbamoyl bromide
CID 115193389
N-(2-chloroethyl)-4,5-dimethoxy-N,2-dimethylaniline
CID 115214735
1-(5-tert-butyl-2-methoxyphenyl)-1,3-dimethylurea
CID 115168970
cerium(4+);tetrakis(N,5-ditert-butyl-2-methoxy-N-oxidoaniline)
CID 139163937
2-(5-tert-butyl-2-methoxy-N-methylanilino)propanenitrile
CID 115129971
N-[2-(5-tert-butyl-2-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194059
N'-(5-tert-butyl-2-methoxyphenyl)-2-chloroethanimidamide
CID 169369525
5-chloro-2-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 115257735

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(2-chloroethyl)-2-methoxy-N-methylaniline?
The IUPAC name of 5-tert-butyl-N-(2-chloroethyl)-2-methoxy-N-methylaniline (CID 115214686) is 5-tert-butyl-N-(2-chloroethyl)-2-methoxy-N-methylaniline.
What is the SMILES notation for 5-tert-butyl-N-(2-chloroethyl)-2-methoxy-N-methylaniline?
The canonical SMILES for 5-tert-butyl-N-(2-chloroethyl)-2-methoxy-N-methylaniline is COc1ccc(C(C)(C)C)cc1N(C)CCCl.
What is the InChIKey of 5-tert-butyl-N-(2-chloroethyl)-2-methoxy-N-methylaniline?
The InChIKey is HYSYWNOBYXVINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-14(2,3)11-6-7-13(17-5)12(10-11)16(4)9-8-15/h6-7,10H,8-9H2,1-5H3.
What are the key properties of 5-tert-butyl-N-(2-chloroethyl)-2-methoxy-N-methylaniline?
5-tert-butyl-N-(2-chloroethyl)-2-methoxy-N-methylaniline has a molecular weight of 255.79 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(2-chloroethyl)-2-methoxy-N-methylaniline is sourced from PubChem (CID 115214686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).