4-[(4-amino-2-methoxyphenyl)-[4-[4-[bis(4-amino-2-methoxyphenyl)methyl]phenyl]phenyl]methyl]-3-methoxyaniline

C42H42N4O4 — CID 146642834

IUPAC4-[(4-amino-2-methoxyphenyl)-[4-[4-[bis(4-amino-2-methoxyphenyl)methyl]phenyl]phenyl]methyl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1C(c1ccc(-c2ccc(C(c3ccc(N)cc3OC)c3ccc(N)cc3OC)cc2)cc1)c1ccc(N)cc1OC
InChIInChI=1S/C42H42N4O4/c1-47-37-21-29(43)13-17-33(37)41(34-18-14-30(44)22-38(34)48-2)27-9-5-25(6-10-27)26-7-11-28(12-8-26)42(35-19-15-31(45)23-39(35)49-3)36-20-16-32(46)24-40(36)50-4/h5-24,41-42H,43-46H2,1-4H3
InChIKeyXHVRJRBFAFAOIT-UHFFFAOYSA-N
MW666.82 g/mol
LogP8.08
Rot. Bonds11

About 4-[(4-amino-2-methoxyphenyl)-[4-[4-[bis(4-amino-2-methoxyphenyl)methyl]phenyl]phenyl]methyl]-3-methoxyaniline

4-[(4-amino-2-methoxyphenyl)-[4-[4-[bis(4-amino-2-methoxyphenyl)methyl]phenyl]phenyl]methyl]-3-methoxyaniline (PubChem CID 146642834) has the molecular formula C42H42N4O4 and a molecular weight of 666.82 g/mol. Its IUPAC name is 4-[(4-amino-2-methoxyphenyl)-[4-[4-[bis(4-amino-2-methoxyphenyl)methyl]phenyl]phenyl]methyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-[(4-amino-2-methoxyphenyl)-[4-[4-[bis(4-amino-2-methoxyphenyl)methyl]phenyl]phenyl]methyl]-3-methoxyaniline
PubChem CID146642834
Molecular FormulaC42H42N4O4
Molecular Weight666.82 g/mol
Exact Mass666.32
IUPAC Name4-[(4-amino-2-methoxyphenyl)-[4-[4-[bis(4-amino-2-methoxyphenyl)methyl]phenyl]phenyl]methyl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1C(c1ccc(-c2ccc(C(c3ccc(N)cc3OC)c3ccc(N)cc3OC)cc2)cc1)c1ccc(N)cc1OC
InChIInChI=1S/C42H42N4O4/c1-47-37-21-29(43)13-17-33(37)41(34-18-14-30(44)22-38(34)48-2)27-9-5-25(6-10-27)26-7-11-28(12-8-26)42(35-19-15-31(45)23-39(35)49-3)36-20-16-32(46)24-40(36)50-4/h5-24,41-42H,43-46H2,1-4H3
InChIKeyXHVRJRBFAFAOIT-UHFFFAOYSA-N
XLogP8.08
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.82
LogP ≤ 58.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-[(4-amino-2-methoxyphenyl)-[4-[4-[bis(4-amino-2-methoxyphenyl)methyl]phenyl]phenyl]methyl]-3-methoxyaniline with MolForge

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Related Compounds

4-[(1S)-1-aminopropyl]-3-methoxyaniline
CID 130731352
2-(4-amino-2-methoxyphenyl)propanoic acid
CID 141079881
1-amino-1-(4-amino-2-methoxyphenyl)propan-2-ol
CID 130000790
4-[(4-amino-2-methoxyphenyl)-(4-phenylphenyl)methyl]-3-methoxyaniline;4-[(4-amino-3-methoxyphenyl)-(4-phenylphenyl)methyl]-2-methoxyaniline;2-[(2-amino-5-methoxyphenyl)-(4-phenylphenyl)methyl]-4-methylaniline;2-[1-(2-amino-5-methylphenyl)ethyl]-4-methylaniline;9H-carbazole
CID 157449472
4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;4-propan-2-ylbenzene-1,3-diamine
CID 70518337
4-(4-amino-2-methoxyphenyl)-3,4-dihydroxybutanamide
CID 171899304
4-methoxy-3-propan-2-yloxyaniline
CID 16785912
4-[(4-amino-2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]-3-bromoaniline
CID 166131884
ethane;methane;3-methoxy-4-methylaniline
CID 144516222
4-bromo-3-methoxyaniline;iron
CID 158491783
2-[4-[(2,4-dimethoxyphenyl)-(4-methylphenyl)methyl]phenyl]-7,9,9-trimethylfluorene
CID 171403470
3-methoxy-4-(2-methoxyethylsulfanyl)aniline
CID 79822502

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-2-methoxyphenyl)-[4-[4-[bis(4-amino-2-methoxyphenyl)methyl]phenyl]phenyl]methyl]-3-methoxyaniline?
The IUPAC name of 4-[(4-amino-2-methoxyphenyl)-[4-[4-[bis(4-amino-2-methoxyphenyl)methyl]phenyl]phenyl]methyl]-3-methoxyaniline (CID 146642834) is 4-[(4-amino-2-methoxyphenyl)-[4-[4-[bis(4-amino-2-methoxyphenyl)methyl]phenyl]phenyl]methyl]-3-methoxyaniline.
What is the SMILES notation for 4-[(4-amino-2-methoxyphenyl)-[4-[4-[bis(4-amino-2-methoxyphenyl)methyl]phenyl]phenyl]methyl]-3-methoxyaniline?
The canonical SMILES for 4-[(4-amino-2-methoxyphenyl)-[4-[4-[bis(4-amino-2-methoxyphenyl)methyl]phenyl]phenyl]methyl]-3-methoxyaniline is COc1cc(N)ccc1C(c1ccc(-c2ccc(C(c3ccc(N)cc3OC)c3ccc(N)cc3OC)cc2)cc1)c1ccc(N)cc1OC.
What is the InChIKey of 4-[(4-amino-2-methoxyphenyl)-[4-[4-[bis(4-amino-2-methoxyphenyl)methyl]phenyl]phenyl]methyl]-3-methoxyaniline?
The InChIKey is XHVRJRBFAFAOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N4O4/c1-47-37-21-29(43)13-17-33(37)41(34-18-14-30(44)22-38(34)48-2)27-9-5-25(6-10-27)26-7-11-28(12-8-26)42(35-19-15-31(45)23-39(35)49-3)36-20-16-32(46)24-40(36)50-4/h5-24,41-42H,43-46H2,1-4H3.
What are the key properties of 4-[(4-amino-2-methoxyphenyl)-[4-[4-[bis(4-amino-2-methoxyphenyl)methyl]phenyl]phenyl]methyl]-3-methoxyaniline?
4-[(4-amino-2-methoxyphenyl)-[4-[4-[bis(4-amino-2-methoxyphenyl)methyl]phenyl]phenyl]methyl]-3-methoxyaniline has a molecular weight of 666.82 g/mol, XLogP of 8.08, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2-methoxyphenyl)-[4-[4-[bis(4-amino-2-methoxyphenyl)methyl]phenyl]phenyl]methyl]-3-methoxyaniline is sourced from PubChem (CID 146642834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).