ethane;N-[(5-methylcyclohexa-2,4-dien-1-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine;molecular hydrogen

C18H38N2 — CID 142068042

IUPACethane;N-[(5-methylcyclohexa-2,4-dien-1-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine;molecular hydrogen
SMILESCC.CC1=CC=CC(CNCCN(C(C)C)C(C)C)C1.[H][H]
InChIInChI=1S/C16H30N2.C2H6.H2/c1-13(2)18(14(3)4)10-9-17-12-16-8-6-7-15(5)11-16;1-2;/h6-8,13-14,16-17H,9-12H2,1-5H3;1-2H3;1H
InChIKeyMBBXNAOWQOUHQM-UHFFFAOYSA-N
MW282.52 g/mol
LogP4.49
Rot. Bonds7

About ethane;N-[(5-methylcyclohexa-2,4-dien-1-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine;molecular hydrogen

ethane;N-[(5-methylcyclohexa-2,4-dien-1-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine;molecular hydrogen (PubChem CID 142068042) has the molecular formula C18H38N2 and a molecular weight of 282.52 g/mol. Its IUPAC name is ethane;N-[(5-methylcyclohexa-2,4-dien-1-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine;molecular hydrogen.

Molecular Properties

Compound Nameethane;N-[(5-methylcyclohexa-2,4-dien-1-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine;molecular hydrogen
PubChem CID142068042
Molecular FormulaC18H38N2
Molecular Weight282.52 g/mol
Exact Mass282.30
IUPAC Nameethane;N-[(5-methylcyclohexa-2,4-dien-1-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine;molecular hydrogen
SMILESCC.CC1=CC=CC(CNCCN(C(C)C)C(C)C)C1.[H][H]
InChIInChI=1S/C16H30N2.C2H6.H2/c1-13(2)18(14(3)4)10-9-17-12-16-8-6-7-15(5)11-16;1-2;/h6-8,13-14,16-17H,9-12H2,1-5H3;1-2H3;1H
InChIKeyMBBXNAOWQOUHQM-UHFFFAOYSA-N
XLogP4.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.52
LogP ≤ 54.49
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 ethane;N-[(5-methylcyclohexa-2,4-dien-1-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine;molecular hydrogen?
The IUPAC name of ethane;N-[(5-methylcyclohexa-2,4-dien-1-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine;molecular hydrogen (CID 142068042) is ethane;N-[(5-methylcyclohexa-2,4-dien-1-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine;molecular hydrogen.
What is the SMILES notation for ethane;N-[(5-methylcyclohexa-2,4-dien-1-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine;molecular hydrogen?
The canonical SMILES for ethane;N-[(5-methylcyclohexa-2,4-dien-1-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine;molecular hydrogen is CC.CC1=CC=CC(CNCCN(C(C)C)C(C)C)C1.[H][H].
What is the InChIKey of ethane;N-[(5-methylcyclohexa-2,4-dien-1-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine;molecular hydrogen?
The InChIKey is MBBXNAOWQOUHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2.C2H6.H2/c1-13(2)18(14(3)4)10-9-17-12-16-8-6-7-15(5)11-16;1-2;/h6-8,13-14,16-17H,9-12H2,1-5H3;1-2H3;1H.
What are the key properties of ethane;N-[(5-methylcyclohexa-2,4-dien-1-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine;molecular hydrogen?
ethane;N-[(5-methylcyclohexa-2,4-dien-1-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine;molecular hydrogen has a molecular weight of 282.52 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(5-methylcyclohexa-2,4-dien-1-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine;molecular hydrogen is sourced from PubChem (CID 142068042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).