3-N-methyl-3-N-(2-phenylmethoxyethyl)butane-1,3-diamine

C14H24N2O — CID 130536772

IUPAC3-N-methyl-3-N-(2-phenylmethoxyethyl)butane-1,3-diamine
SMILESCC(CCN)N(C)CCOCc1ccccc1
InChIInChI=1S/C14H24N2O/c1-13(8-9-15)16(2)10-11-17-12-14-6-4-3-5-7-14/h3-7,13H,8-12,15H2,1-2H3
InChIKeyYEBZQSMRMYYTJF-UHFFFAOYSA-N
MW236.36 g/mol
LogP1.87
Rot. Bonds8

About 3-N-methyl-3-N-(2-phenylmethoxyethyl)butane-1,3-diamine

3-N-methyl-3-N-(2-phenylmethoxyethyl)butane-1,3-diamine (PubChem CID 130536772) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 3-N-methyl-3-N-(2-phenylmethoxyethyl)butane-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-(2-phenylmethoxyethyl)butane-1,3-diamine
PubChem CID130536772
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name3-N-methyl-3-N-(2-phenylmethoxyethyl)butane-1,3-diamine
SMILESCC(CCN)N(C)CCOCc1ccccc1
InChIInChI=1S/C14H24N2O/c1-13(8-9-15)16(2)10-11-17-12-14-6-4-3-5-7-14/h3-7,13H,8-12,15H2,1-2H3
InChIKeyYEBZQSMRMYYTJF-UHFFFAOYSA-N
XLogP1.87
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
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 3-N-methyl-3-N-(2-phenylmethoxyethyl)butane-1,3-diamine?
The IUPAC name of 3-N-methyl-3-N-(2-phenylmethoxyethyl)butane-1,3-diamine (CID 130536772) is 3-N-methyl-3-N-(2-phenylmethoxyethyl)butane-1,3-diamine.
What is the SMILES notation for 3-N-methyl-3-N-(2-phenylmethoxyethyl)butane-1,3-diamine?
The canonical SMILES for 3-N-methyl-3-N-(2-phenylmethoxyethyl)butane-1,3-diamine is CC(CCN)N(C)CCOCc1ccccc1.
What is the InChIKey of 3-N-methyl-3-N-(2-phenylmethoxyethyl)butane-1,3-diamine?
The InChIKey is YEBZQSMRMYYTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-13(8-9-15)16(2)10-11-17-12-14-6-4-3-5-7-14/h3-7,13H,8-12,15H2,1-2H3.
What are the key properties of 3-N-methyl-3-N-(2-phenylmethoxyethyl)butane-1,3-diamine?
3-N-methyl-3-N-(2-phenylmethoxyethyl)butane-1,3-diamine has a molecular weight of 236.36 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-(2-phenylmethoxyethyl)butane-1,3-diamine is sourced from PubChem (CID 130536772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).