2-N-methyl-2-N-(2-phenylethyl)-1-N-propylbutane-1,2-diamine

C16H28N2 — CID 65485985

IUPAC2-N-methyl-2-N-(2-phenylethyl)-1-N-propylbutane-1,2-diamine
SMILESCCCNCC(CC)N(C)CCc1ccccc1
InChIInChI=1S/C16H28N2/c1-4-12-17-14-16(5-2)18(3)13-11-15-9-7-6-8-10-15/h6-10,16-17H,4-5,11-14H2,1-3H3
InChIKeySCDYBWMGMRHSLB-UHFFFAOYSA-N
MW248.41 g/mol
LogP2.94
Rot. Bonds9

About 2-N-methyl-2-N-(2-phenylethyl)-1-N-propylbutane-1,2-diamine

2-N-methyl-2-N-(2-phenylethyl)-1-N-propylbutane-1,2-diamine (PubChem CID 65485985) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 2-N-methyl-2-N-(2-phenylethyl)-1-N-propylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-(2-phenylethyl)-1-N-propylbutane-1,2-diamine
PubChem CID65485985
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name2-N-methyl-2-N-(2-phenylethyl)-1-N-propylbutane-1,2-diamine
SMILESCCCNCC(CC)N(C)CCc1ccccc1
InChIInChI=1S/C16H28N2/c1-4-12-17-14-16(5-2)18(3)13-11-15-9-7-6-8-10-15/h6-10,16-17H,4-5,11-14H2,1-3H3
InChIKeySCDYBWMGMRHSLB-UHFFFAOYSA-N
XLogP2.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-N-methyl-2-N-(2-phenylethyl)-1-N-propylbutane-1,2-diamine?
The IUPAC name of 2-N-methyl-2-N-(2-phenylethyl)-1-N-propylbutane-1,2-diamine (CID 65485985) is 2-N-methyl-2-N-(2-phenylethyl)-1-N-propylbutane-1,2-diamine.
What is the SMILES notation for 2-N-methyl-2-N-(2-phenylethyl)-1-N-propylbutane-1,2-diamine?
The canonical SMILES for 2-N-methyl-2-N-(2-phenylethyl)-1-N-propylbutane-1,2-diamine is CCCNCC(CC)N(C)CCc1ccccc1.
What is the InChIKey of 2-N-methyl-2-N-(2-phenylethyl)-1-N-propylbutane-1,2-diamine?
The InChIKey is SCDYBWMGMRHSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-4-12-17-14-16(5-2)18(3)13-11-15-9-7-6-8-10-15/h6-10,16-17H,4-5,11-14H2,1-3H3.
What are the key properties of 2-N-methyl-2-N-(2-phenylethyl)-1-N-propylbutane-1,2-diamine?
2-N-methyl-2-N-(2-phenylethyl)-1-N-propylbutane-1,2-diamine has a molecular weight of 248.41 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-(2-phenylethyl)-1-N-propylbutane-1,2-diamine is sourced from PubChem (CID 65485985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).