2-[2-[4-[amino(methyl)amino]phenyl]ethyl-methylamino]-3-methylbutanal

C15H25N3O — CID 167282035

IUPAC2-[2-[4-[amino(methyl)amino]phenyl]ethyl-methylamino]-3-methylbutanal
SMILESCC(C)C(C=O)N(C)CCc1ccc(N(C)N)cc1
InChIInChI=1S/C15H25N3O/c1-12(2)15(11-19)17(3)10-9-13-5-7-14(8-6-13)18(4)16/h5-8,11-12,15H,9-10,16H2,1-4H3
InChIKeyPOXJEUKRSMTSKG-UHFFFAOYSA-N
MW263.38 g/mol
LogP1.69
Rot. Bonds7

About 2-[2-[4-[amino(methyl)amino]phenyl]ethyl-methylamino]-3-methylbutanal

2-[2-[4-[amino(methyl)amino]phenyl]ethyl-methylamino]-3-methylbutanal (PubChem CID 167282035) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[2-[4-[amino(methyl)amino]phenyl]ethyl-methylamino]-3-methylbutanal.

Molecular Properties

Compound Name2-[2-[4-[amino(methyl)amino]phenyl]ethyl-methylamino]-3-methylbutanal
PubChem CID167282035
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name2-[2-[4-[amino(methyl)amino]phenyl]ethyl-methylamino]-3-methylbutanal
SMILESCC(C)C(C=O)N(C)CCc1ccc(N(C)N)cc1
InChIInChI=1S/C15H25N3O/c1-12(2)15(11-19)17(3)10-9-13-5-7-14(8-6-13)18(4)16/h5-8,11-12,15H,9-10,16H2,1-4H3
InChIKeyPOXJEUKRSMTSKG-UHFFFAOYSA-N
XLogP1.69
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 51.69
H-Bond Donors ≤ 51
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-[2-[4-[amino(methyl)amino]phenyl]ethyl-methylamino]-3-methylbutanal?
The IUPAC name of 2-[2-[4-[amino(methyl)amino]phenyl]ethyl-methylamino]-3-methylbutanal (CID 167282035) is 2-[2-[4-[amino(methyl)amino]phenyl]ethyl-methylamino]-3-methylbutanal.
What is the SMILES notation for 2-[2-[4-[amino(methyl)amino]phenyl]ethyl-methylamino]-3-methylbutanal?
The canonical SMILES for 2-[2-[4-[amino(methyl)amino]phenyl]ethyl-methylamino]-3-methylbutanal is CC(C)C(C=O)N(C)CCc1ccc(N(C)N)cc1.
What is the InChIKey of 2-[2-[4-[amino(methyl)amino]phenyl]ethyl-methylamino]-3-methylbutanal?
The InChIKey is POXJEUKRSMTSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-12(2)15(11-19)17(3)10-9-13-5-7-14(8-6-13)18(4)16/h5-8,11-12,15H,9-10,16H2,1-4H3.
What are the key properties of 2-[2-[4-[amino(methyl)amino]phenyl]ethyl-methylamino]-3-methylbutanal?
2-[2-[4-[amino(methyl)amino]phenyl]ethyl-methylamino]-3-methylbutanal has a molecular weight of 263.38 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[amino(methyl)amino]phenyl]ethyl-methylamino]-3-methylbutanal is sourced from PubChem (CID 167282035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).