N,N'-dimethyl-N'-propan-2-ylbutane-1,4-diamine;ethane;7-methyl-4,7-diazaspiro[2.5]octane

C18H42N4 — CID 164882612

IUPACN,N'-dimethyl-N'-propan-2-ylbutane-1,4-diamine;ethane;7-methyl-4,7-diazaspiro[2.5]octane
SMILESCC.CN1CCNC2(CC2)C1.CNCCCCN(C)C(C)C
InChIInChI=1S/C9H22N2.C7H14N2.C2H6/c1-9(2)11(4)8-6-5-7-10-3;1-9-5-4-8-7(6-9)2-3-7;1-2/h9-10H,5-8H2,1-4H3;8H,2-6H2,1H3;1-2H3
InChIKeyNUYQIHXOHIJVHH-UHFFFAOYSA-N
MW314.56 g/mol
LogP2.41
Rot. Bonds6

About N,N'-dimethyl-N'-propan-2-ylbutane-1,4-diamine;ethane;7-methyl-4,7-diazaspiro[2.5]octane

N,N'-dimethyl-N'-propan-2-ylbutane-1,4-diamine;ethane;7-methyl-4,7-diazaspiro[2.5]octane (PubChem CID 164882612) has the molecular formula C18H42N4 and a molecular weight of 314.56 g/mol. Its IUPAC name is N,N'-dimethyl-N'-propan-2-ylbutane-1,4-diamine;ethane;7-methyl-4,7-diazaspiro[2.5]octane.

Molecular Properties

Compound NameN,N'-dimethyl-N'-propan-2-ylbutane-1,4-diamine;ethane;7-methyl-4,7-diazaspiro[2.5]octane
PubChem CID164882612
Molecular FormulaC18H42N4
Molecular Weight314.56 g/mol
Exact Mass314.34
IUPAC NameN,N'-dimethyl-N'-propan-2-ylbutane-1,4-diamine;ethane;7-methyl-4,7-diazaspiro[2.5]octane
SMILESCC.CN1CCNC2(CC2)C1.CNCCCCN(C)C(C)C
InChIInChI=1S/C9H22N2.C7H14N2.C2H6/c1-9(2)11(4)8-6-5-7-10-3;1-9-5-4-8-7(6-9)2-3-7;1-2/h9-10H,5-8H2,1-4H3;8H,2-6H2,1H3;1-2H3
InChIKeyNUYQIHXOHIJVHH-UHFFFAOYSA-N
XLogP2.41
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.56
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-propan-2-ylbutane-1,4-diamine;ethane;7-methyl-4,7-diazaspiro[2.5]octane?
The IUPAC name of N,N'-dimethyl-N'-propan-2-ylbutane-1,4-diamine;ethane;7-methyl-4,7-diazaspiro[2.5]octane (CID 164882612) is N,N'-dimethyl-N'-propan-2-ylbutane-1,4-diamine;ethane;7-methyl-4,7-diazaspiro[2.5]octane.
What is the SMILES notation for N,N'-dimethyl-N'-propan-2-ylbutane-1,4-diamine;ethane;7-methyl-4,7-diazaspiro[2.5]octane?
The canonical SMILES for N,N'-dimethyl-N'-propan-2-ylbutane-1,4-diamine;ethane;7-methyl-4,7-diazaspiro[2.5]octane is CC.CN1CCNC2(CC2)C1.CNCCCCN(C)C(C)C.
What is the InChIKey of N,N'-dimethyl-N'-propan-2-ylbutane-1,4-diamine;ethane;7-methyl-4,7-diazaspiro[2.5]octane?
The InChIKey is NUYQIHXOHIJVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2.C7H14N2.C2H6/c1-9(2)11(4)8-6-5-7-10-3;1-9-5-4-8-7(6-9)2-3-7;1-2/h9-10H,5-8H2,1-4H3;8H,2-6H2,1H3;1-2H3.
What are the key properties of N,N'-dimethyl-N'-propan-2-ylbutane-1,4-diamine;ethane;7-methyl-4,7-diazaspiro[2.5]octane?
N,N'-dimethyl-N'-propan-2-ylbutane-1,4-diamine;ethane;7-methyl-4,7-diazaspiro[2.5]octane has a molecular weight of 314.56 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N'-propan-2-ylbutane-1,4-diamine;ethane;7-methyl-4,7-diazaspiro[2.5]octane is sourced from PubChem (CID 164882612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).