4-[[4-amino-3-[[3-amino-5-[(3-aminophenyl)methyl]phenyl]methyl]phenyl]methyl]-2-methylaniline

C28H30N4 — CID 130251815

IUPAC4-[[4-amino-3-[[3-amino-5-[(3-aminophenyl)methyl]phenyl]methyl]phenyl]methyl]-2-methylaniline
SMILESCc1cc(Cc2ccc(N)c(Cc3cc(N)cc(Cc4cccc(N)c4)c3)c2)ccc1N
InChIInChI=1S/C28H30N4/c1-18-9-20(5-7-27(18)31)10-21-6-8-28(32)24(13-21)14-23-12-22(16-26(30)17-23)11-19-3-2-4-25(29)15-19/h2-9,12-13,15-17H,10-11,14,29-32H2,1H3
InChIKeyXTJNFLNBSRXEAT-UHFFFAOYSA-N
MW422.58 g/mol
LogP5.10
Rot. Bonds6

About 4-[[4-amino-3-[[3-amino-5-[(3-aminophenyl)methyl]phenyl]methyl]phenyl]methyl]-2-methylaniline

4-[[4-amino-3-[[3-amino-5-[(3-aminophenyl)methyl]phenyl]methyl]phenyl]methyl]-2-methylaniline (PubChem CID 130251815) has the molecular formula C28H30N4 and a molecular weight of 422.58 g/mol. Its IUPAC name is 4-[[4-amino-3-[[3-amino-5-[(3-aminophenyl)methyl]phenyl]methyl]phenyl]methyl]-2-methylaniline.

Molecular Properties

Compound Name4-[[4-amino-3-[[3-amino-5-[(3-aminophenyl)methyl]phenyl]methyl]phenyl]methyl]-2-methylaniline
PubChem CID130251815
Molecular FormulaC28H30N4
Molecular Weight422.58 g/mol
Exact Mass422.25
IUPAC Name4-[[4-amino-3-[[3-amino-5-[(3-aminophenyl)methyl]phenyl]methyl]phenyl]methyl]-2-methylaniline
SMILESCc1cc(Cc2ccc(N)c(Cc3cc(N)cc(Cc4cccc(N)c4)c3)c2)ccc1N
InChIInChI=1S/C28H30N4/c1-18-9-20(5-7-27(18)31)10-21-6-8-28(32)24(13-21)14-23-12-22(16-26(30)17-23)11-19-3-2-4-25(29)15-19/h2-9,12-13,15-17H,10-11,14,29-32H2,1H3
InChIKeyXTJNFLNBSRXEAT-UHFFFAOYSA-N
XLogP5.10
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-amino-3-ethylphenyl)methyl]-2-methylaniline
CID 22061774
4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline;azane
CID 155059275
3-[(2-methylphenyl)methyl]aniline
CID 116925822
4-[(3-aminophenyl)methyl]benzene-1,2-diamine;trihydrochloride
CID 18353599
3-[[3-[(3-aminophenyl)methyl]phenyl]methyl]aniline;3-[[3-[(4-aminophenyl)methyl]phenyl]methyl]aniline;3-[[4-[(3-aminophenyl)methyl]phenyl]methyl]aniline;3-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline;4-[[3-[(4-aminophenyl)methyl]phenyl]methyl]aniline;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline
CID 159164219
4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline;4-[2-(4-amino-2-methylphenyl)ethyl]-3-methylaniline;4-[2-(4-amino-3-methylphenyl)ethyl]-2-methylaniline;4-[(4-amino-2-methylphenyl)methyl]-3-methylaniline;4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline;3-[(4-aminophenyl)methyl]aniline;4-[(4-aminophenyl)methyl]aniline;5-[(3-aminophenyl)methyl]-2-methylaniline;methane
CID 159203272
4-[(2-fluorophenyl)methyl]-2-methylaniline
CID 134448573
2-amino-5-[(3-aminophenyl)methyl]phenol
CID 23106868
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-methylphenyl]methyl]-2-methylphenyl]methyl]phenyl]methyl]aniline
CID 22920657
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-methylphenyl]methyl]phenyl]methyl]phenyl]methyl]-3-methylphenyl]methyl]aniline
CID 18976911
4-[[4-[14-[4-[(4-amino-3-methylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-2-methylaniline
CID 22920596
4-[[4-[16-[4-[(4-amino-3-methylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-2-methylaniline
CID 22919944

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-3-[[3-amino-5-[(3-aminophenyl)methyl]phenyl]methyl]phenyl]methyl]-2-methylaniline?
The IUPAC name of 4-[[4-amino-3-[[3-amino-5-[(3-aminophenyl)methyl]phenyl]methyl]phenyl]methyl]-2-methylaniline (CID 130251815) is 4-[[4-amino-3-[[3-amino-5-[(3-aminophenyl)methyl]phenyl]methyl]phenyl]methyl]-2-methylaniline.
What is the SMILES notation for 4-[[4-amino-3-[[3-amino-5-[(3-aminophenyl)methyl]phenyl]methyl]phenyl]methyl]-2-methylaniline?
The canonical SMILES for 4-[[4-amino-3-[[3-amino-5-[(3-aminophenyl)methyl]phenyl]methyl]phenyl]methyl]-2-methylaniline is Cc1cc(Cc2ccc(N)c(Cc3cc(N)cc(Cc4cccc(N)c4)c3)c2)ccc1N.
What is the InChIKey of 4-[[4-amino-3-[[3-amino-5-[(3-aminophenyl)methyl]phenyl]methyl]phenyl]methyl]-2-methylaniline?
The InChIKey is XTJNFLNBSRXEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4/c1-18-9-20(5-7-27(18)31)10-21-6-8-28(32)24(13-21)14-23-12-22(16-26(30)17-23)11-19-3-2-4-25(29)15-19/h2-9,12-13,15-17H,10-11,14,29-32H2,1H3.
What are the key properties of 4-[[4-amino-3-[[3-amino-5-[(3-aminophenyl)methyl]phenyl]methyl]phenyl]methyl]-2-methylaniline?
4-[[4-amino-3-[[3-amino-5-[(3-aminophenyl)methyl]phenyl]methyl]phenyl]methyl]-2-methylaniline has a molecular weight of 422.58 g/mol, XLogP of 5.10, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-3-[[3-amino-5-[(3-aminophenyl)methyl]phenyl]methyl]phenyl]methyl]-2-methylaniline is sourced from PubChem (CID 130251815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).