2-amino-3-[4-[[amino-[1-(2-ethylphenyl)-3-methyl-2-(2-methylphenyl)pentyl]amino]methyl]phenyl]propanal

C31H41N3O — CID 170621871

IUPAC2-amino-3-[4-[[amino-[1-(2-ethylphenyl)-3-methyl-2-(2-methylphenyl)pentyl]amino]methyl]phenyl]propanal
SMILESCCc1ccccc1C(C(c1ccccc1C)C(C)CC)N(N)Cc1ccc(CC(N)C=O)cc1
InChIInChI=1S/C31H41N3O/c1-5-22(3)30(28-13-9-7-11-23(28)4)31(29-14-10-8-12-26(29)6-2)34(33)20-25-17-15-24(16-18-25)19-27(32)21-35/h7-18,21-22,27,30-31H,5-6,19-20,32-33H2,1-4H3
InChIKeyKKIVHINWCIYVCJ-UHFFFAOYSA-N
MW471.69 g/mol
LogP5.87
Rot. Bonds12

About 2-amino-3-[4-[[amino-[1-(2-ethylphenyl)-3-methyl-2-(2-methylphenyl)pentyl]amino]methyl]phenyl]propanal

2-amino-3-[4-[[amino-[1-(2-ethylphenyl)-3-methyl-2-(2-methylphenyl)pentyl]amino]methyl]phenyl]propanal (PubChem CID 170621871) has the molecular formula C31H41N3O and a molecular weight of 471.69 g/mol. Its IUPAC name is 2-amino-3-[4-[[amino-[1-(2-ethylphenyl)-3-methyl-2-(2-methylphenyl)pentyl]amino]methyl]phenyl]propanal.

Molecular Properties

Compound Name2-amino-3-[4-[[amino-[1-(2-ethylphenyl)-3-methyl-2-(2-methylphenyl)pentyl]amino]methyl]phenyl]propanal
PubChem CID170621871
Molecular FormulaC31H41N3O
Molecular Weight471.69 g/mol
Exact Mass471.32
IUPAC Name2-amino-3-[4-[[amino-[1-(2-ethylphenyl)-3-methyl-2-(2-methylphenyl)pentyl]amino]methyl]phenyl]propanal
SMILESCCc1ccccc1C(C(c1ccccc1C)C(C)CC)N(N)Cc1ccc(CC(N)C=O)cc1
InChIInChI=1S/C31H41N3O/c1-5-22(3)30(28-13-9-7-11-23(28)4)31(29-14-10-8-12-26(29)6-2)34(33)20-25-17-15-24(16-18-25)19-27(32)21-35/h7-18,21-22,27,30-31H,5-6,19-20,32-33H2,1-4H3
InChIKeyKKIVHINWCIYVCJ-UHFFFAOYSA-N
XLogP5.87
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[[amino-[1-(2-ethylphenyl)-3-methyl-2-(2-methylphenyl)pentyl]amino]methyl]phenyl]propanal?
The IUPAC name of 2-amino-3-[4-[[amino-[1-(2-ethylphenyl)-3-methyl-2-(2-methylphenyl)pentyl]amino]methyl]phenyl]propanal (CID 170621871) is 2-amino-3-[4-[[amino-[1-(2-ethylphenyl)-3-methyl-2-(2-methylphenyl)pentyl]amino]methyl]phenyl]propanal.
What is the SMILES notation for 2-amino-3-[4-[[amino-[1-(2-ethylphenyl)-3-methyl-2-(2-methylphenyl)pentyl]amino]methyl]phenyl]propanal?
The canonical SMILES for 2-amino-3-[4-[[amino-[1-(2-ethylphenyl)-3-methyl-2-(2-methylphenyl)pentyl]amino]methyl]phenyl]propanal is CCc1ccccc1C(C(c1ccccc1C)C(C)CC)N(N)Cc1ccc(CC(N)C=O)cc1.
What is the InChIKey of 2-amino-3-[4-[[amino-[1-(2-ethylphenyl)-3-methyl-2-(2-methylphenyl)pentyl]amino]methyl]phenyl]propanal?
The InChIKey is KKIVHINWCIYVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O/c1-5-22(3)30(28-13-9-7-11-23(28)4)31(29-14-10-8-12-26(29)6-2)34(33)20-25-17-15-24(16-18-25)19-27(32)21-35/h7-18,21-22,27,30-31H,5-6,19-20,32-33H2,1-4H3.
What are the key properties of 2-amino-3-[4-[[amino-[1-(2-ethylphenyl)-3-methyl-2-(2-methylphenyl)pentyl]amino]methyl]phenyl]propanal?
2-amino-3-[4-[[amino-[1-(2-ethylphenyl)-3-methyl-2-(2-methylphenyl)pentyl]amino]methyl]phenyl]propanal has a molecular weight of 471.69 g/mol, XLogP of 5.87, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[[amino-[1-(2-ethylphenyl)-3-methyl-2-(2-methylphenyl)pentyl]amino]methyl]phenyl]propanal is sourced from PubChem (CID 170621871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).