4-[4-amino-3-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]phenyl]-2-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]aniline

C32H42N4O2 — CID 176909473

IUPAC4-[4-amino-3-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]phenyl]-2-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]aniline
SMILESCc1cn(CC(C)COc2cc(-c3ccc(N)c(OCC(C)Cn4cc(C)c(C)c4)c3)ccc2N)cc1C
InChIInChI=1S/C32H42N4O2/c1-21(13-35-15-23(3)24(4)16-35)19-37-31-11-27(7-9-29(31)33)28-8-10-30(34)32(12-28)38-20-22(2)14-36-17-25(5)26(6)18-36/h7-12,15-18,21-22H,13-14,19-20,33-34H2,1-6H3
InChIKeyAYYKCSZCEXMAPC-UHFFFAOYSA-N
MW514.71 g/mol
LogP6.78
Rot. Bonds11

About 4-[4-amino-3-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]phenyl]-2-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]aniline

4-[4-amino-3-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]phenyl]-2-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]aniline (PubChem CID 176909473) has the molecular formula C32H42N4O2 and a molecular weight of 514.71 g/mol. Its IUPAC name is 4-[4-amino-3-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]phenyl]-2-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]aniline.

Molecular Properties

Compound Name4-[4-amino-3-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]phenyl]-2-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]aniline
PubChem CID176909473
Molecular FormulaC32H42N4O2
Molecular Weight514.71 g/mol
Exact Mass514.33
IUPAC Name4-[4-amino-3-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]phenyl]-2-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]aniline
SMILESCc1cn(CC(C)COc2cc(-c3ccc(N)c(OCC(C)Cn4cc(C)c(C)c4)c3)ccc2N)cc1C
InChIInChI=1S/C32H42N4O2/c1-21(13-35-15-23(3)24(4)16-35)19-37-31-11-27(7-9-29(31)33)28-8-10-30(34)32(12-28)38-20-22(2)14-36-17-25(5)26(6)18-36/h7-12,15-18,21-22H,13-14,19-20,33-34H2,1-6H3
InChIKeyAYYKCSZCEXMAPC-UHFFFAOYSA-N
XLogP6.78
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2,5-diaminophenoxy)-2-methylpropoxy]benzene-1,4-diamine
CID 70541504
4-[4-amino-3-(2-propan-2-yloxyethoxy)phenyl]-2-(2-propan-2-yloxyethoxy)aniline
CID 139768521
4-[4-amino-3-(2,2-dimethylpropoxy)phenyl]-2-(2,2-dimethylpropoxy)aniline
CID 139768522
4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine
CID 20551654
4-amino-3-(2-methylpentoxy)benzamide
CID 103282893
3-(2-amino-5-methylphenoxy)-2-methylpropanamide
CID 43311815
4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;benzene
CID 157477717
4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyaniline
CID 118343307
5-fluoro-4-methyl-2-(2-methylpropoxy)aniline
CID 45091606
2-(2-methylpentoxy)aniline
CID 45075234
5-chloro-4-methyl-2-(2-methylpropoxy)aniline
CID 82265214
4-[4-amino-3-(2-hexoxyethoxy)phenyl]-2-(2-hexoxyethoxy)aniline
CID 139768534

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]phenyl]-2-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]aniline?
The IUPAC name of 4-[4-amino-3-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]phenyl]-2-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]aniline (CID 176909473) is 4-[4-amino-3-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]phenyl]-2-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]aniline.
What is the SMILES notation for 4-[4-amino-3-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]phenyl]-2-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]aniline?
The canonical SMILES for 4-[4-amino-3-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]phenyl]-2-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]aniline is Cc1cn(CC(C)COc2cc(-c3ccc(N)c(OCC(C)Cn4cc(C)c(C)c4)c3)ccc2N)cc1C.
What is the InChIKey of 4-[4-amino-3-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]phenyl]-2-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]aniline?
The InChIKey is AYYKCSZCEXMAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O2/c1-21(13-35-15-23(3)24(4)16-35)19-37-31-11-27(7-9-29(31)33)28-8-10-30(34)32(12-28)38-20-22(2)14-36-17-25(5)26(6)18-36/h7-12,15-18,21-22H,13-14,19-20,33-34H2,1-6H3.
What are the key properties of 4-[4-amino-3-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]phenyl]-2-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]aniline?
4-[4-amino-3-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]phenyl]-2-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]aniline has a molecular weight of 514.71 g/mol, XLogP of 6.78, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]phenyl]-2-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]aniline is sourced from PubChem (CID 176909473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).