4-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-6-N-benzyl-6-N-(3-methylbutyl)-2-N-propylpyridine-2,6-diamine

C31H44N4O — CID 143055353

IUPAC4-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-6-N-benzyl-6-N-(3-methylbutyl)-2-N-propylpyridine-2,6-diamine
SMILESCCCNc1cc(COCC(C)(N)Cc2ccccc2)cc(N(CCC(C)C)Cc2ccccc2)n1
InChIInChI=1S/C31H44N4O/c1-5-17-33-29-19-28(23-36-24-31(4,32)21-26-12-8-6-9-13-26)20-30(34-29)35(18-16-25(2)3)22-27-14-10-7-11-15-27/h6-15,19-20,25H,5,16-18,21-24,32H2,1-4H3,(H,33,34)
InChIKeyCLDWGXNBPNRVCS-UHFFFAOYSA-N
MW488.72 g/mol
LogP6.43
Rot. Bonds15

About 4-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-6-N-benzyl-6-N-(3-methylbutyl)-2-N-propylpyridine-2,6-diamine

4-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-6-N-benzyl-6-N-(3-methylbutyl)-2-N-propylpyridine-2,6-diamine (PubChem CID 143055353) has the molecular formula C31H44N4O and a molecular weight of 488.72 g/mol. Its IUPAC name is 4-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-6-N-benzyl-6-N-(3-methylbutyl)-2-N-propylpyridine-2,6-diamine.

Molecular Properties

Compound Name4-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-6-N-benzyl-6-N-(3-methylbutyl)-2-N-propylpyridine-2,6-diamine
PubChem CID143055353
Molecular FormulaC31H44N4O
Molecular Weight488.72 g/mol
Exact Mass488.35
IUPAC Name4-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-6-N-benzyl-6-N-(3-methylbutyl)-2-N-propylpyridine-2,6-diamine
SMILESCCCNc1cc(COCC(C)(N)Cc2ccccc2)cc(N(CCC(C)C)Cc2ccccc2)n1
InChIInChI=1S/C31H44N4O/c1-5-17-33-29-19-28(23-36-24-31(4,32)21-26-12-8-6-9-13-26)20-30(34-29)35(18-16-25(2)3)22-27-14-10-7-11-15-27/h6-15,19-20,25H,5,16-18,21-24,32H2,1-4H3,(H,33,34)
InChIKeyCLDWGXNBPNRVCS-UHFFFAOYSA-N
XLogP6.43
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.72
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-6-N-benzyl-6-N-(3-methylbutyl)-2-N-propylpyridine-2,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-6-N-benzyl-6-N-(3-methylbutyl)-2-N-propylpyridine-2,6-diamine?
The IUPAC name of 4-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-6-N-benzyl-6-N-(3-methylbutyl)-2-N-propylpyridine-2,6-diamine (CID 143055353) is 4-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-6-N-benzyl-6-N-(3-methylbutyl)-2-N-propylpyridine-2,6-diamine.
What is the SMILES notation for 4-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-6-N-benzyl-6-N-(3-methylbutyl)-2-N-propylpyridine-2,6-diamine?
The canonical SMILES for 4-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-6-N-benzyl-6-N-(3-methylbutyl)-2-N-propylpyridine-2,6-diamine is CCCNc1cc(COCC(C)(N)Cc2ccccc2)cc(N(CCC(C)C)Cc2ccccc2)n1.
What is the InChIKey of 4-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-6-N-benzyl-6-N-(3-methylbutyl)-2-N-propylpyridine-2,6-diamine?
The InChIKey is CLDWGXNBPNRVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O/c1-5-17-33-29-19-28(23-36-24-31(4,32)21-26-12-8-6-9-13-26)20-30(34-29)35(18-16-25(2)3)22-27-14-10-7-11-15-27/h6-15,19-20,25H,5,16-18,21-24,32H2,1-4H3,(H,33,34).
What are the key properties of 4-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-6-N-benzyl-6-N-(3-methylbutyl)-2-N-propylpyridine-2,6-diamine?
4-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-6-N-benzyl-6-N-(3-methylbutyl)-2-N-propylpyridine-2,6-diamine has a molecular weight of 488.72 g/mol, XLogP of 6.43, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-6-N-benzyl-6-N-(3-methylbutyl)-2-N-propylpyridine-2,6-diamine is sourced from PubChem (CID 143055353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).