5-[bis(4-amino-3,5-diethylphenyl)methyl]-2,4,6-triethylbenzene-1,3-diamine

C33H48N4 — CID 87865367

IUPAC5-[bis(4-amino-3,5-diethylphenyl)methyl]-2,4,6-triethylbenzene-1,3-diamine
SMILESCCc1cc(C(c2cc(CC)c(N)c(CC)c2)c2c(CC)c(N)c(CC)c(N)c2CC)cc(CC)c1N
InChIInChI=1S/C33H48N4/c1-8-19-15-23(16-20(9-2)30(19)34)28(24-17-21(10-3)31(35)22(11-4)18-24)29-25(12-5)32(36)27(14-7)33(37)26(29)13-6/h15-18,28H,8-14,34-37H2,1-7H3
InChIKeyFPRNDZSROGYJTQ-UHFFFAOYSA-N
MW500.78 g/mol
LogP7.13
Rot. Bonds10

About 5-[bis(4-amino-3,5-diethylphenyl)methyl]-2,4,6-triethylbenzene-1,3-diamine

5-[bis(4-amino-3,5-diethylphenyl)methyl]-2,4,6-triethylbenzene-1,3-diamine (PubChem CID 87865367) has the molecular formula C33H48N4 and a molecular weight of 500.78 g/mol. Its IUPAC name is 5-[bis(4-amino-3,5-diethylphenyl)methyl]-2,4,6-triethylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-[bis(4-amino-3,5-diethylphenyl)methyl]-2,4,6-triethylbenzene-1,3-diamine
PubChem CID87865367
Molecular FormulaC33H48N4
Molecular Weight500.78 g/mol
Exact Mass500.39
IUPAC Name5-[bis(4-amino-3,5-diethylphenyl)methyl]-2,4,6-triethylbenzene-1,3-diamine
SMILESCCc1cc(C(c2cc(CC)c(N)c(CC)c2)c2c(CC)c(N)c(CC)c(N)c2CC)cc(CC)c1N
InChIInChI=1S/C33H48N4/c1-8-19-15-23(16-20(9-2)30(19)34)28(24-17-21(10-3)31(35)22(11-4)18-24)29-25(12-5)32(36)27(14-7)33(37)26(29)13-6/h15-18,28H,8-14,34-37H2,1-7H3
InChIKeyFPRNDZSROGYJTQ-UHFFFAOYSA-N
XLogP7.13
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.78
LogP ≤ 57.13
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

Xylidine
CID 56846457
4,4'-Methylenebis(2,6-diisopropylaniline)
CID 88307
Detd
CID 24834553
2,4-Diethyl-5-methyl-1,3-benzenediamine
CID 22419268
4-(4-Amino-2,5-dimethylbenzyl)-2,5-dimethylaniline
CID 220590
3,3'-Dimethyl(1,1'-binaphthalene)-4,4'-diamine
CID 83166
3-(3-Amino-2,4-dimethylphenyl)-2,6-dimethylaniline
CID 2324891
1,3-Diaminopyrene
CID 13262724
Benzenamine, 4,4'-(1,4-phenylenebis(1-methylethylidene))bis(2,6-dimethyl-
CID 75931
4-(4-Amino-2,5-dimethylphenyl)-2,5-dimethylaniline
CID 238699
4-[(4-Amino-3,5-dimethylphenyl)(phenyl)methyl]-2,6-dimethylaniline
CID 2843717
4-((4-Amino-3,5-diisopropylphenyl)methyl)-2,6-diethylaniline
CID 3016526

Frequently Asked Questions

What is the IUPAC name of 5-[bis(4-amino-3,5-diethylphenyl)methyl]-2,4,6-triethylbenzene-1,3-diamine?
The IUPAC name of 5-[bis(4-amino-3,5-diethylphenyl)methyl]-2,4,6-triethylbenzene-1,3-diamine (CID 87865367) is 5-[bis(4-amino-3,5-diethylphenyl)methyl]-2,4,6-triethylbenzene-1,3-diamine.
What is the SMILES notation for 5-[bis(4-amino-3,5-diethylphenyl)methyl]-2,4,6-triethylbenzene-1,3-diamine?
The canonical SMILES for 5-[bis(4-amino-3,5-diethylphenyl)methyl]-2,4,6-triethylbenzene-1,3-diamine is CCc1cc(C(c2cc(CC)c(N)c(CC)c2)c2c(CC)c(N)c(CC)c(N)c2CC)cc(CC)c1N.
What is the InChIKey of 5-[bis(4-amino-3,5-diethylphenyl)methyl]-2,4,6-triethylbenzene-1,3-diamine?
The InChIKey is FPRNDZSROGYJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4/c1-8-19-15-23(16-20(9-2)30(19)34)28(24-17-21(10-3)31(35)22(11-4)18-24)29-25(12-5)32(36)27(14-7)33(37)26(29)13-6/h15-18,28H,8-14,34-37H2,1-7H3.
What are the key properties of 5-[bis(4-amino-3,5-diethylphenyl)methyl]-2,4,6-triethylbenzene-1,3-diamine?
5-[bis(4-amino-3,5-diethylphenyl)methyl]-2,4,6-triethylbenzene-1,3-diamine has a molecular weight of 500.78 g/mol, XLogP of 7.13, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(4-amino-3,5-diethylphenyl)methyl]-2,4,6-triethylbenzene-1,3-diamine is sourced from PubChem (CID 87865367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).