N'-butan-2-yl-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-N'-methylethane-1,2-diamine

C16H32N2 — CID 114132609

IUPACN'-butan-2-yl-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-N'-methylethane-1,2-diamine
SMILESCCC(C)N(C)CCNCC1CC(C)=CC(C)C1
InChIInChI=1S/C16H32N2/c1-6-15(4)18(5)8-7-17-12-16-10-13(2)9-14(3)11-16/h9,13,15-17H,6-8,10-12H2,1-5H3
InChIKeyRPQJEWWIQZAOGP-UHFFFAOYSA-N
MW252.45 g/mol
LogP3.30
Rot. Bonds7

About N'-butan-2-yl-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-N'-methylethane-1,2-diamine

N'-butan-2-yl-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-N'-methylethane-1,2-diamine (PubChem CID 114132609) has the molecular formula C16H32N2 and a molecular weight of 252.45 g/mol. Its IUPAC name is N'-butan-2-yl-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-butan-2-yl-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-N'-methylethane-1,2-diamine
PubChem CID114132609
Molecular FormulaC16H32N2
Molecular Weight252.45 g/mol
Exact Mass252.26
IUPAC NameN'-butan-2-yl-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-N'-methylethane-1,2-diamine
SMILESCCC(C)N(C)CCNCC1CC(C)=CC(C)C1
InChIInChI=1S/C16H32N2/c1-6-15(4)18(5)8-7-17-12-16-10-13(2)9-14(3)11-16/h9,13,15-17H,6-8,10-12H2,1-5H3
InChIKeyRPQJEWWIQZAOGP-UHFFFAOYSA-N
XLogP3.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N'-butan-2-yl-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-N'-methylethane-1,2-diamine with MolForge

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Related Compounds

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]propan-1-amine
CID 103275920
2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethanesulfonamide
CID 103276204
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(2-methylpropoxy)ethanamine
CID 103277136
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 103277162
1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-ethylpentan-2-ol
CID 114168296
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 103277023
1-cyclobutyl-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]methanamine
CID 103276186
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-ethylhexan-1-amine
CID 103276078
2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-N-ethylethanesulfonamide
CID 106334663
2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]acetic acid
CID 103276172
N'-butan-2-yl-N'-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine
CID 115685568
2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylbutan-1-ol
CID 103276887

Frequently Asked Questions

What is the IUPAC name of N'-butan-2-yl-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-butan-2-yl-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-N'-methylethane-1,2-diamine (CID 114132609) is N'-butan-2-yl-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-butan-2-yl-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-butan-2-yl-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-N'-methylethane-1,2-diamine is CCC(C)N(C)CCNCC1CC(C)=CC(C)C1.
What is the InChIKey of N'-butan-2-yl-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-N'-methylethane-1,2-diamine?
The InChIKey is RPQJEWWIQZAOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2/c1-6-15(4)18(5)8-7-17-12-16-10-13(2)9-14(3)11-16/h9,13,15-17H,6-8,10-12H2,1-5H3.
What are the key properties of N'-butan-2-yl-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-N'-methylethane-1,2-diamine?
N'-butan-2-yl-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-N'-methylethane-1,2-diamine has a molecular weight of 252.45 g/mol, XLogP of 3.30, 7 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-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 114132609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).