2-methyl-4-(3-methylbutoxy)-2-phenylbutane-1,3-diamine

C16H28N2O — CID 141301044

IUPAC2-methyl-4-(3-methylbutoxy)-2-phenylbutane-1,3-diamine
SMILESCC(C)CCOCC(N)C(C)(CN)c1ccccc1
InChIInChI=1S/C16H28N2O/c1-13(2)9-10-19-11-15(18)16(3,12-17)14-7-5-4-6-8-14/h4-8,13,15H,9-12,17-18H2,1-3H3
InChIKeyVRAKTWIMZNLDDD-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.29
Rot. Bonds8

About 2-methyl-4-(3-methylbutoxy)-2-phenylbutane-1,3-diamine

2-methyl-4-(3-methylbutoxy)-2-phenylbutane-1,3-diamine (PubChem CID 141301044) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-methyl-4-(3-methylbutoxy)-2-phenylbutane-1,3-diamine.

Molecular Properties

Compound Name2-methyl-4-(3-methylbutoxy)-2-phenylbutane-1,3-diamine
PubChem CID141301044
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name2-methyl-4-(3-methylbutoxy)-2-phenylbutane-1,3-diamine
SMILESCC(C)CCOCC(N)C(C)(CN)c1ccccc1
InChIInChI=1S/C16H28N2O/c1-13(2)9-10-19-11-15(18)16(3,12-17)14-7-5-4-6-8-14/h4-8,13,15H,9-12,17-18H2,1-3H3
InChIKeyVRAKTWIMZNLDDD-UHFFFAOYSA-N
XLogP2.29
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methylbutoxy)-2-phenylbutane-1,3-diamine?
The IUPAC name of 2-methyl-4-(3-methylbutoxy)-2-phenylbutane-1,3-diamine (CID 141301044) is 2-methyl-4-(3-methylbutoxy)-2-phenylbutane-1,3-diamine.
What is the SMILES notation for 2-methyl-4-(3-methylbutoxy)-2-phenylbutane-1,3-diamine?
The canonical SMILES for 2-methyl-4-(3-methylbutoxy)-2-phenylbutane-1,3-diamine is CC(C)CCOCC(N)C(C)(CN)c1ccccc1.
What is the InChIKey of 2-methyl-4-(3-methylbutoxy)-2-phenylbutane-1,3-diamine?
The InChIKey is VRAKTWIMZNLDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-13(2)9-10-19-11-15(18)16(3,12-17)14-7-5-4-6-8-14/h4-8,13,15H,9-12,17-18H2,1-3H3.
What are the key properties of 2-methyl-4-(3-methylbutoxy)-2-phenylbutane-1,3-diamine?
2-methyl-4-(3-methylbutoxy)-2-phenylbutane-1,3-diamine has a molecular weight of 264.41 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methylbutoxy)-2-phenylbutane-1,3-diamine is sourced from PubChem (CID 141301044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).