N-[2-(2-tert-butylphenoxy)ethyl]-3-chloro-4-methoxyaniline

C19H24ClNO2 — CID 54798707

IUPACN-[2-(2-tert-butylphenoxy)ethyl]-3-chloro-4-methoxyaniline
SMILESCOc1ccc(NCCOc2ccccc2C(C)(C)C)cc1Cl
InChIInChI=1S/C19H24ClNO2/c1-19(2,3)15-7-5-6-8-17(15)23-12-11-21-14-9-10-18(22-4)16(20)13-14/h5-10,13,21H,11-12H2,1-4H3
InChIKeyRUOONFQYKMOABA-UHFFFAOYSA-N
MW333.86 g/mol
LogP5.14
Rot. Bonds6

About N-[2-(2-tert-butylphenoxy)ethyl]-3-chloro-4-methoxyaniline

N-[2-(2-tert-butylphenoxy)ethyl]-3-chloro-4-methoxyaniline (PubChem CID 54798707) has the molecular formula C19H24ClNO2 and a molecular weight of 333.86 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)ethyl]-3-chloro-4-methoxyaniline.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)ethyl]-3-chloro-4-methoxyaniline
PubChem CID54798707
Molecular FormulaC19H24ClNO2
Molecular Weight333.86 g/mol
Exact Mass333.15
IUPAC NameN-[2-(2-tert-butylphenoxy)ethyl]-3-chloro-4-methoxyaniline
SMILESCOc1ccc(NCCOc2ccccc2C(C)(C)C)cc1Cl
InChIInChI=1S/C19H24ClNO2/c1-19(2,3)15-7-5-6-8-17(15)23-12-11-21-14-9-10-18(22-4)16(20)13-14/h5-10,13,21H,11-12H2,1-4H3
InChIKeyRUOONFQYKMOABA-UHFFFAOYSA-N
XLogP5.14
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.86
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[2-(2,4-dichlorophenoxy)ethyl]-4-methoxyaniline
CID 54798735
N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806573
3-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methoxyaniline
CID 54798694
3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-4-fluoroaniline
CID 54798275
3-chloro-4-methyl-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54797567
N-[2-(2-tert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
CID 54800772
N-[2-(2-tert-butylphenoxy)ethyl]-4-(2-phenoxyethoxy)aniline
CID 54799862
N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methoxyaniline
CID 54798140
N-[2-(2-tert-butylphenoxy)ethyl]-2-methylpropan-2-amine
CID 54797243
2-(2-tert-butylphenoxy)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 53266361
3-(2-tert-butylanilino)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 109037309
N'-(3-chloro-4-methoxyphenyl)-N-ethylethane-1,2-diamine
CID 54808092

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)ethyl]-3-chloro-4-methoxyaniline?
The IUPAC name of N-[2-(2-tert-butylphenoxy)ethyl]-3-chloro-4-methoxyaniline (CID 54798707) is N-[2-(2-tert-butylphenoxy)ethyl]-3-chloro-4-methoxyaniline.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)ethyl]-3-chloro-4-methoxyaniline?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)ethyl]-3-chloro-4-methoxyaniline is COc1ccc(NCCOc2ccccc2C(C)(C)C)cc1Cl.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)ethyl]-3-chloro-4-methoxyaniline?
The InChIKey is RUOONFQYKMOABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO2/c1-19(2,3)15-7-5-6-8-17(15)23-12-11-21-14-9-10-18(22-4)16(20)13-14/h5-10,13,21H,11-12H2,1-4H3.
What are the key properties of N-[2-(2-tert-butylphenoxy)ethyl]-3-chloro-4-methoxyaniline?
N-[2-(2-tert-butylphenoxy)ethyl]-3-chloro-4-methoxyaniline has a molecular weight of 333.86 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butylphenoxy)ethyl]-3-chloro-4-methoxyaniline is sourced from PubChem (CID 54798707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).