4-N-(3-butan-2-yloxyphenyl)-2-chloro-5-methylbenzene-1,4-diamine

C17H21ClN2O — CID 115554865

IUPAC4-N-(3-butan-2-yloxyphenyl)-2-chloro-5-methylbenzene-1,4-diamine
SMILESCCC(C)Oc1cccc(Nc2cc(Cl)c(N)cc2C)c1
InChIInChI=1S/C17H21ClN2O/c1-4-12(3)21-14-7-5-6-13(9-14)20-17-10-15(18)16(19)8-11(17)2/h5-10,12,20H,4,19H2,1-3H3
InChIKeyNYNKOPAKYIMQLO-UHFFFAOYSA-N
MW304.82 g/mol
LogP5.15
Rot. Bonds5

About 4-N-(3-butan-2-yloxyphenyl)-2-chloro-5-methylbenzene-1,4-diamine

4-N-(3-butan-2-yloxyphenyl)-2-chloro-5-methylbenzene-1,4-diamine (PubChem CID 115554865) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 4-N-(3-butan-2-yloxyphenyl)-2-chloro-5-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-butan-2-yloxyphenyl)-2-chloro-5-methylbenzene-1,4-diamine
PubChem CID115554865
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name4-N-(3-butan-2-yloxyphenyl)-2-chloro-5-methylbenzene-1,4-diamine
SMILESCCC(C)Oc1cccc(Nc2cc(Cl)c(N)cc2C)c1
InChIInChI=1S/C17H21ClN2O/c1-4-12(3)21-14-7-5-6-13(9-14)20-17-10-15(18)16(19)8-11(17)2/h5-10,12,20H,4,19H2,1-3H3
InChIKeyNYNKOPAKYIMQLO-UHFFFAOYSA-N
XLogP5.15
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.82
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N-(3-butan-2-yloxyphenyl)-2-methylbenzene-1,3-diamine
CID 63062068
1-N-(3-butan-2-yloxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590295
4-amino-3-(3-butan-2-yloxyanilino)benzonitrile
CID 104711861
2-N-(3-butan-2-yloxyphenyl)-6-methylpyridine-2,3-diamine
CID 81133161
3-butan-2-yloxy-N-[(2,6-dichlorophenyl)methyl]aniline
CID 63478157
N-(3-butan-2-yloxyphenyl)-2-chloro-6-methylpyrimidin-4-amine
CID 63548911
3-(4-amino-5-chloro-2-methylanilino)benzonitrile
CID 113334167
4-N-(3-butan-2-yloxyphenyl)-2-methyl-1H-imidazole-4,5-diamine
CID 55060202
N-(3-butan-2-yloxyphenyl)-6-hydrazinylpyridin-2-amine
CID 80908739
ethyl 2-(3-butan-2-yloxyanilino)propanoate
CID 55208911
N-(3-butan-2-yloxyphenyl)-2-(3-chloro-4-methylanilino)acetamide
CID 54815838
N-(3-butan-2-yloxyphenyl)-3-chloro-1,2,4-triazin-5-amine
CID 55060108

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-butan-2-yloxyphenyl)-2-chloro-5-methylbenzene-1,4-diamine?
The IUPAC name of 4-N-(3-butan-2-yloxyphenyl)-2-chloro-5-methylbenzene-1,4-diamine (CID 115554865) is 4-N-(3-butan-2-yloxyphenyl)-2-chloro-5-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-(3-butan-2-yloxyphenyl)-2-chloro-5-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N-(3-butan-2-yloxyphenyl)-2-chloro-5-methylbenzene-1,4-diamine is CCC(C)Oc1cccc(Nc2cc(Cl)c(N)cc2C)c1.
What is the InChIKey of 4-N-(3-butan-2-yloxyphenyl)-2-chloro-5-methylbenzene-1,4-diamine?
The InChIKey is NYNKOPAKYIMQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-4-12(3)21-14-7-5-6-13(9-14)20-17-10-15(18)16(19)8-11(17)2/h5-10,12,20H,4,19H2,1-3H3.
What are the key properties of 4-N-(3-butan-2-yloxyphenyl)-2-chloro-5-methylbenzene-1,4-diamine?
4-N-(3-butan-2-yloxyphenyl)-2-chloro-5-methylbenzene-1,4-diamine has a molecular weight of 304.82 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-butan-2-yloxyphenyl)-2-chloro-5-methylbenzene-1,4-diamine is sourced from PubChem (CID 115554865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).