3-chloro-4-methoxy-N-(2,3,3-trimethylbutyl)aniline

C14H22ClNO — CID 114270442

IUPAC3-chloro-4-methoxy-N-(2,3,3-trimethylbutyl)aniline
SMILESCOc1ccc(NCC(C)C(C)(C)C)cc1Cl
InChIInChI=1S/C14H22ClNO/c1-10(14(2,3)4)9-16-11-6-7-13(17-5)12(15)8-11/h6-8,10,16H,9H2,1-5H3
InChIKeyFIVGJXZHRSBVAV-UHFFFAOYSA-N
MW255.79 g/mol
LogP4.44
Rot. Bonds4

About 3-chloro-4-methoxy-N-(2,3,3-trimethylbutyl)aniline

3-chloro-4-methoxy-N-(2,3,3-trimethylbutyl)aniline (PubChem CID 114270442) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-(2,3,3-trimethylbutyl)aniline.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-(2,3,3-trimethylbutyl)aniline
PubChem CID114270442
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name3-chloro-4-methoxy-N-(2,3,3-trimethylbutyl)aniline
SMILESCOc1ccc(NCC(C)C(C)(C)C)cc1Cl
InChIInChI=1S/C14H22ClNO/c1-10(14(2,3)4)9-16-11-6-7-13(17-5)12(15)8-11/h6-8,10,16H,9H2,1-5H3
InChIKeyFIVGJXZHRSBVAV-UHFFFAOYSA-N
XLogP4.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N-(3-chloro-4-methoxyphenyl)-3-methylbutane-1,2-diamine
CID 83960372
2-methoxy-4-N-(2,3,3-trimethylbutyl)benzene-1,4-diamine
CID 83142108
3-chloro-4-methoxy-N-(2-phenoxypropyl)aniline
CID 54798696
N'-(3-chloro-4-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808245
3-(3-chloro-4-methoxyanilino)-2,2-dimethylpropan-1-ol
CID 80504258
N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(2-methylpropyl)propanediamide
CID 108958078
N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806573
3-chloro-N-(2-chloroprop-2-enyl)-4-methoxyaniline
CID 60680786
3-chloro-4-methoxy-N-(3-methylbut-3-enyl)aniline
CID 114471881
2-(3-chloro-4-methoxyanilino)-1-thiophen-2-ylethanol
CID 60897079
N'-(3-chloro-4-methoxyphenyl)-N-ethylethane-1,2-diamine
CID 54808092
1-(3-chloro-4-methoxyanilino)-3-(2-ethoxyethoxy)propan-2-ol
CID 60899181

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-(2,3,3-trimethylbutyl)aniline?
The IUPAC name of 3-chloro-4-methoxy-N-(2,3,3-trimethylbutyl)aniline (CID 114270442) is 3-chloro-4-methoxy-N-(2,3,3-trimethylbutyl)aniline.
What is the SMILES notation for 3-chloro-4-methoxy-N-(2,3,3-trimethylbutyl)aniline?
The canonical SMILES for 3-chloro-4-methoxy-N-(2,3,3-trimethylbutyl)aniline is COc1ccc(NCC(C)C(C)(C)C)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-(2,3,3-trimethylbutyl)aniline?
The InChIKey is FIVGJXZHRSBVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-10(14(2,3)4)9-16-11-6-7-13(17-5)12(15)8-11/h6-8,10,16H,9H2,1-5H3.
What are the key properties of 3-chloro-4-methoxy-N-(2,3,3-trimethylbutyl)aniline?
3-chloro-4-methoxy-N-(2,3,3-trimethylbutyl)aniline has a molecular weight of 255.79 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-(2,3,3-trimethylbutyl)aniline is sourced from PubChem (CID 114270442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).