N'-butyl-N-(5-tert-butyl-1-methylcyclononyl)-N'-methylbutane-1,4-diamine

C23H48N2 — CID 156578109

IUPACN'-butyl-N-(5-tert-butyl-1-methylcyclononyl)-N'-methylbutane-1,4-diamine
SMILESCCCCN(C)CCCCNC1(C)CCCCC(C(C)(C)C)CCC1
InChIInChI=1S/C23H48N2/c1-7-8-19-25(6)20-12-11-18-24-23(5)16-10-9-14-21(15-13-17-23)22(2,3)4/h21,24H,7-20H2,1-6H3
InChIKeyQLQLBTIEZBIILX-UHFFFAOYSA-N
MW352.65 g/mol
LogP6.25
Rot. Bonds9

About N'-butyl-N-(5-tert-butyl-1-methylcyclononyl)-N'-methylbutane-1,4-diamine

N'-butyl-N-(5-tert-butyl-1-methylcyclononyl)-N'-methylbutane-1,4-diamine (PubChem CID 156578109) has the molecular formula C23H48N2 and a molecular weight of 352.65 g/mol. Its IUPAC name is N'-butyl-N-(5-tert-butyl-1-methylcyclononyl)-N'-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-butyl-N-(5-tert-butyl-1-methylcyclononyl)-N'-methylbutane-1,4-diamine
PubChem CID156578109
Molecular FormulaC23H48N2
Molecular Weight352.65 g/mol
Exact Mass352.38
IUPAC NameN'-butyl-N-(5-tert-butyl-1-methylcyclononyl)-N'-methylbutane-1,4-diamine
SMILESCCCCN(C)CCCCNC1(C)CCCCC(C(C)(C)C)CCC1
InChIInChI=1S/C23H48N2/c1-7-8-19-25(6)20-12-11-18-24-23(5)16-10-9-14-21(15-13-17-23)22(2,3)4/h21,24H,7-20H2,1-6H3
InChIKeyQLQLBTIEZBIILX-UHFFFAOYSA-N
XLogP6.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.65
LogP ≤ 56.25
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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Related Compounds

1-methyl-N-pentylcyclopentan-1-amine
CID 61365384
N-decyl-1-methylcyclohexan-1-amine
CID 63491392
ethane;1-methyl-N-pentylcyclobutan-1-amine
CID 164868131
N-cyclopropyl-N'-methyl-N'-pentylbutane-1,4-diamine
CID 62420379
N-cyclohexyl-N'-methyl-N'-pentylethane-1,2-diamine
CID 62574766
N'-butyl-N'-methyl-N-pentylbutane-1,4-diamine
CID 170176029
N-(cyclopentylmethyl)-N'-methyl-N'-pentylethane-1,2-diamine
CID 62561686
N,N'-dimethyl-N'-tetradecylbutane-1,4-diamine
CID 139950987
N-butyl-N-methylpentan-1-amine
CID 54060013
N-ethyl-N'-(1-methylcyclohexyl)propane-1,3-diamine
CID 62835794
N-butyl-N,4,4-trimethylpentan-1-amine
CID 58300817
1,4-dimethyl-N-propylcyclohexan-1-amine
CID 130638305

Frequently Asked Questions

What is the IUPAC name of N'-butyl-N-(5-tert-butyl-1-methylcyclononyl)-N'-methylbutane-1,4-diamine?
The IUPAC name of N'-butyl-N-(5-tert-butyl-1-methylcyclononyl)-N'-methylbutane-1,4-diamine (CID 156578109) is N'-butyl-N-(5-tert-butyl-1-methylcyclononyl)-N'-methylbutane-1,4-diamine.
What is the SMILES notation for N'-butyl-N-(5-tert-butyl-1-methylcyclononyl)-N'-methylbutane-1,4-diamine?
The canonical SMILES for N'-butyl-N-(5-tert-butyl-1-methylcyclononyl)-N'-methylbutane-1,4-diamine is CCCCN(C)CCCCNC1(C)CCCCC(C(C)(C)C)CCC1.
What is the InChIKey of N'-butyl-N-(5-tert-butyl-1-methylcyclononyl)-N'-methylbutane-1,4-diamine?
The InChIKey is QLQLBTIEZBIILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N2/c1-7-8-19-25(6)20-12-11-18-24-23(5)16-10-9-14-21(15-13-17-23)22(2,3)4/h21,24H,7-20H2,1-6H3.
What are the key properties of N'-butyl-N-(5-tert-butyl-1-methylcyclononyl)-N'-methylbutane-1,4-diamine?
N'-butyl-N-(5-tert-butyl-1-methylcyclononyl)-N'-methylbutane-1,4-diamine has a molecular weight of 352.65 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N-(5-tert-butyl-1-methylcyclononyl)-N'-methylbutane-1,4-diamine is sourced from PubChem (CID 156578109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).