ethane;ethylcyclohexane;methanamine;1-N-[4-(methylamino)butyl]benzene-1,2,4-triamine

C22H47N5 — CID 164917836

IUPACethane;ethylcyclohexane;methanamine;1-N-[4-(methylamino)butyl]benzene-1,2,4-triamine
SMILESCC.CCC1CCCCC1.CN.CNCCCCNc1ccc(N)cc1N
InChIInChI=1S/C11H20N4.C8H16.C2H6.CH5N/c1-14-6-2-3-7-15-11-5-4-9(12)8-10(11)13;1-2-8-6-4-3-5-7-8;2*1-2/h4-5,8,14-15H,2-3,6-7,12-13H2,1H3;8H,2-7H2,1H3;1-2H3;2H2,1H3
InChIKeyCTIBVZFTCSGXEF-UHFFFAOYSA-N
MW381.65 g/mol
LogP4.84
Rot. Bonds7

About ethane;ethylcyclohexane;methanamine;1-N-[4-(methylamino)butyl]benzene-1,2,4-triamine

ethane;ethylcyclohexane;methanamine;1-N-[4-(methylamino)butyl]benzene-1,2,4-triamine (PubChem CID 164917836) has the molecular formula C22H47N5 and a molecular weight of 381.65 g/mol. Its IUPAC name is ethane;ethylcyclohexane;methanamine;1-N-[4-(methylamino)butyl]benzene-1,2,4-triamine.

Molecular Properties

Compound Nameethane;ethylcyclohexane;methanamine;1-N-[4-(methylamino)butyl]benzene-1,2,4-triamine
PubChem CID164917836
Molecular FormulaC22H47N5
Molecular Weight381.65 g/mol
Exact Mass381.38
IUPAC Nameethane;ethylcyclohexane;methanamine;1-N-[4-(methylamino)butyl]benzene-1,2,4-triamine
SMILESCC.CCC1CCCCC1.CN.CNCCCCNc1ccc(N)cc1N
InChIInChI=1S/C11H20N4.C8H16.C2H6.CH5N/c1-14-6-2-3-7-15-11-5-4-9(12)8-10(11)13;1-2-8-6-4-3-5-7-8;2*1-2/h4-5,8,14-15H,2-3,6-7,12-13H2,1H3;8H,2-7H2,1H3;1-2H3;2H2,1H3
InChIKeyCTIBVZFTCSGXEF-UHFFFAOYSA-N
XLogP4.84
TPSA102.12 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.65
LogP ≤ 54.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine
CID 16760588
N,N'-bis(1-ethyl-3-methylpentyl)-p-phenylenediamine
CID 94138
N1-Benzylbenzene-1,2-diamine
CID 2735482
N1-(2-Phenylethyl)benzene-1,2-diamine
CID 2317489
N-(2-aminophenyl)-N-(2-phenylethyl)amine hydrochloride
CID 18774571
Benzenediamine, N-(1,3-dimethylbutyl)-N'-phenyl-
CID 10754405
N1,N2-Bis(5-methylhexan-2-yl)benzene-1,2-diamine
CID 19704562
N1-(1-phenylethyl)benzene-1,2-diamine
CID 23651231
N-methyl-N'-benzyl-o-phenylenediamine
CID 3760667
4-(4-Methylpiperazino)-1,2-benzenediamine
CID 2763545
(N,N'-bis(2,4-diaminophenyl)ethylenediamine)
CID 19357428
4-(4-Methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)aniline
CID 45588459

Frequently Asked Questions

What is the IUPAC name of ethane;ethylcyclohexane;methanamine;1-N-[4-(methylamino)butyl]benzene-1,2,4-triamine?
The IUPAC name of ethane;ethylcyclohexane;methanamine;1-N-[4-(methylamino)butyl]benzene-1,2,4-triamine (CID 164917836) is ethane;ethylcyclohexane;methanamine;1-N-[4-(methylamino)butyl]benzene-1,2,4-triamine.
What is the SMILES notation for ethane;ethylcyclohexane;methanamine;1-N-[4-(methylamino)butyl]benzene-1,2,4-triamine?
The canonical SMILES for ethane;ethylcyclohexane;methanamine;1-N-[4-(methylamino)butyl]benzene-1,2,4-triamine is CC.CCC1CCCCC1.CN.CNCCCCNc1ccc(N)cc1N.
What is the InChIKey of ethane;ethylcyclohexane;methanamine;1-N-[4-(methylamino)butyl]benzene-1,2,4-triamine?
The InChIKey is CTIBVZFTCSGXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4.C8H16.C2H6.CH5N/c1-14-6-2-3-7-15-11-5-4-9(12)8-10(11)13;1-2-8-6-4-3-5-7-8;2*1-2/h4-5,8,14-15H,2-3,6-7,12-13H2,1H3;8H,2-7H2,1H3;1-2H3;2H2,1H3.
What are the key properties of ethane;ethylcyclohexane;methanamine;1-N-[4-(methylamino)butyl]benzene-1,2,4-triamine?
ethane;ethylcyclohexane;methanamine;1-N-[4-(methylamino)butyl]benzene-1,2,4-triamine has a molecular weight of 381.65 g/mol, XLogP of 4.84, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethylcyclohexane;methanamine;1-N-[4-(methylamino)butyl]benzene-1,2,4-triamine is sourced from PubChem (CID 164917836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).