N'-butan-2-yl-N'-ethyl-N-(3-methylphenyl)pentane-1,5-diamine

C18H32N2 — CID 20728490

IUPACN'-butan-2-yl-N'-ethyl-N-(3-methylphenyl)pentane-1,5-diamine
SMILESCCC(C)N(CC)CCCCCNc1cccc(C)c1
InChIInChI=1S/C18H32N2/c1-5-17(4)20(6-2)14-9-7-8-13-19-18-12-10-11-16(3)15-18/h10-12,15,17,19H,5-9,13-14H2,1-4H3
InChIKeyOKFBINWFJSSIGJ-UHFFFAOYSA-N
MW276.47 g/mol
LogP4.70
Rot. Bonds10

About N'-butan-2-yl-N'-ethyl-N-(3-methylphenyl)pentane-1,5-diamine

N'-butan-2-yl-N'-ethyl-N-(3-methylphenyl)pentane-1,5-diamine (PubChem CID 20728490) has the molecular formula C18H32N2 and a molecular weight of 276.47 g/mol. Its IUPAC name is N'-butan-2-yl-N'-ethyl-N-(3-methylphenyl)pentane-1,5-diamine.

Molecular Properties

Compound NameN'-butan-2-yl-N'-ethyl-N-(3-methylphenyl)pentane-1,5-diamine
PubChem CID20728490
Molecular FormulaC18H32N2
Molecular Weight276.47 g/mol
Exact Mass276.26
IUPAC NameN'-butan-2-yl-N'-ethyl-N-(3-methylphenyl)pentane-1,5-diamine
SMILESCCC(C)N(CC)CCCCCNc1cccc(C)c1
InChIInChI=1S/C18H32N2/c1-5-17(4)20(6-2)14-9-7-8-13-19-18-12-10-11-16(3)15-18/h10-12,15,17,19H,5-9,13-14H2,1-4H3
InChIKeyOKFBINWFJSSIGJ-UHFFFAOYSA-N
XLogP4.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 54.70
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 N'-butan-2-yl-N'-ethyl-N-(3-methylphenyl)pentane-1,5-diamine?
The IUPAC name of N'-butan-2-yl-N'-ethyl-N-(3-methylphenyl)pentane-1,5-diamine (CID 20728490) is N'-butan-2-yl-N'-ethyl-N-(3-methylphenyl)pentane-1,5-diamine.
What is the SMILES notation for N'-butan-2-yl-N'-ethyl-N-(3-methylphenyl)pentane-1,5-diamine?
The canonical SMILES for N'-butan-2-yl-N'-ethyl-N-(3-methylphenyl)pentane-1,5-diamine is CCC(C)N(CC)CCCCCNc1cccc(C)c1.
What is the InChIKey of N'-butan-2-yl-N'-ethyl-N-(3-methylphenyl)pentane-1,5-diamine?
The InChIKey is OKFBINWFJSSIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2/c1-5-17(4)20(6-2)14-9-7-8-13-19-18-12-10-11-16(3)15-18/h10-12,15,17,19H,5-9,13-14H2,1-4H3.
What are the key properties of N'-butan-2-yl-N'-ethyl-N-(3-methylphenyl)pentane-1,5-diamine?
N'-butan-2-yl-N'-ethyl-N-(3-methylphenyl)pentane-1,5-diamine has a molecular weight of 276.47 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-yl-N'-ethyl-N-(3-methylphenyl)pentane-1,5-diamine is sourced from PubChem (CID 20728490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).