N',N'-dimethyl-N-[1-(4-methylphenoxy)propan-2-yl]propane-1,3-diamine

C15H26N2O — CID 114525099

IUPACN',N'-dimethyl-N-[1-(4-methylphenoxy)propan-2-yl]propane-1,3-diamine
SMILESCc1ccc(OCC(C)NCCCN(C)C)cc1
InChIInChI=1S/C15H26N2O/c1-13-6-8-15(9-7-13)18-12-14(2)16-10-5-11-17(3)4/h6-9,14,16H,5,10-12H2,1-4H3
InChIKeyBFUOQSSWNBLINJ-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.30
Rot. Bonds8

About N',N'-dimethyl-N-[1-(4-methylphenoxy)propan-2-yl]propane-1,3-diamine

N',N'-dimethyl-N-[1-(4-methylphenoxy)propan-2-yl]propane-1,3-diamine (PubChem CID 114525099) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is N',N'-dimethyl-N-[1-(4-methylphenoxy)propan-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[1-(4-methylphenoxy)propan-2-yl]propane-1,3-diamine
PubChem CID114525099
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC NameN',N'-dimethyl-N-[1-(4-methylphenoxy)propan-2-yl]propane-1,3-diamine
SMILESCc1ccc(OCC(C)NCCCN(C)C)cc1
InChIInChI=1S/C15H26N2O/c1-13-6-8-15(9-7-13)18-12-14(2)16-10-5-11-17(3)4/h6-9,14,16H,5,10-12H2,1-4H3
InChIKeyBFUOQSSWNBLINJ-UHFFFAOYSA-N
XLogP2.30
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.30
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 N',N'-dimethyl-N-[1-(4-methylphenoxy)propan-2-yl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[1-(4-methylphenoxy)propan-2-yl]propane-1,3-diamine (CID 114525099) is N',N'-dimethyl-N-[1-(4-methylphenoxy)propan-2-yl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[1-(4-methylphenoxy)propan-2-yl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[1-(4-methylphenoxy)propan-2-yl]propane-1,3-diamine is Cc1ccc(OCC(C)NCCCN(C)C)cc1.
What is the InChIKey of N',N'-dimethyl-N-[1-(4-methylphenoxy)propan-2-yl]propane-1,3-diamine?
The InChIKey is BFUOQSSWNBLINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c1-13-6-8-15(9-7-13)18-12-14(2)16-10-5-11-17(3)4/h6-9,14,16H,5,10-12H2,1-4H3.
What are the key properties of N',N'-dimethyl-N-[1-(4-methylphenoxy)propan-2-yl]propane-1,3-diamine?
N',N'-dimethyl-N-[1-(4-methylphenoxy)propan-2-yl]propane-1,3-diamine has a molecular weight of 250.39 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[1-(4-methylphenoxy)propan-2-yl]propane-1,3-diamine is sourced from PubChem (CID 114525099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).