ethane;4-N-[(5Z)-5-ethylidene-3-methyl-6-methyliminocyclohexa-1,3-dien-1-yl]pentane-1,4-diamine

C17H31N3 — CID 144946989

IUPACethane;4-N-[(5Z)-5-ethylidene-3-methyl-6-methyliminocyclohexa-1,3-dien-1-yl]pentane-1,4-diamine
SMILESC/C=C1/C=C(C)C=C(NC(C)CCCN)/C1=N\C.CC
InChIInChI=1S/C15H25N3.C2H6/c1-5-13-9-11(2)10-14(15(13)17-4)18-12(3)7-6-8-16;1-2/h5,9-10,12,18H,6-8,16H2,1-4H3;1-2H3/b13-5-,17-15-;
InChIKeyYJWMTAQYVYYZLG-ULBMDTDDSA-N
MW277.46 g/mol
LogP3.59
Rot. Bonds5

About ethane;4-N-[(5Z)-5-ethylidene-3-methyl-6-methyliminocyclohexa-1,3-dien-1-yl]pentane-1,4-diamine

ethane;4-N-[(5Z)-5-ethylidene-3-methyl-6-methyliminocyclohexa-1,3-dien-1-yl]pentane-1,4-diamine (PubChem CID 144946989) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is ethane;4-N-[(5Z)-5-ethylidene-3-methyl-6-methyliminocyclohexa-1,3-dien-1-yl]pentane-1,4-diamine.

Molecular Properties

Compound Nameethane;4-N-[(5Z)-5-ethylidene-3-methyl-6-methyliminocyclohexa-1,3-dien-1-yl]pentane-1,4-diamine
PubChem CID144946989
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC Nameethane;4-N-[(5Z)-5-ethylidene-3-methyl-6-methyliminocyclohexa-1,3-dien-1-yl]pentane-1,4-diamine
SMILESC/C=C1/C=C(C)C=C(NC(C)CCCN)/C1=N\C.CC
InChIInChI=1S/C15H25N3.C2H6/c1-5-13-9-11(2)10-14(15(13)17-4)18-12(3)7-6-8-16;1-2/h5,9-10,12,18H,6-8,16H2,1-4H3;1-2H3/b13-5-,17-15-;
InChIKeyYJWMTAQYVYYZLG-ULBMDTDDSA-N
XLogP3.59
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;4-N-[(5Z)-5-ethylidene-3-methyl-6-methyliminocyclohexa-1,3-dien-1-yl]pentane-1,4-diamine?
The IUPAC name of ethane;4-N-[(5Z)-5-ethylidene-3-methyl-6-methyliminocyclohexa-1,3-dien-1-yl]pentane-1,4-diamine (CID 144946989) is ethane;4-N-[(5Z)-5-ethylidene-3-methyl-6-methyliminocyclohexa-1,3-dien-1-yl]pentane-1,4-diamine.
What is the SMILES notation for ethane;4-N-[(5Z)-5-ethylidene-3-methyl-6-methyliminocyclohexa-1,3-dien-1-yl]pentane-1,4-diamine?
The canonical SMILES for ethane;4-N-[(5Z)-5-ethylidene-3-methyl-6-methyliminocyclohexa-1,3-dien-1-yl]pentane-1,4-diamine is C/C=C1/C=C(C)C=C(NC(C)CCCN)/C1=N\C.CC.
What is the InChIKey of ethane;4-N-[(5Z)-5-ethylidene-3-methyl-6-methyliminocyclohexa-1,3-dien-1-yl]pentane-1,4-diamine?
The InChIKey is YJWMTAQYVYYZLG-ULBMDTDDSA-N. The full InChI is InChI=1S/C15H25N3.C2H6/c1-5-13-9-11(2)10-14(15(13)17-4)18-12(3)7-6-8-16;1-2/h5,9-10,12,18H,6-8,16H2,1-4H3;1-2H3/b13-5-,17-15-;.
What are the key properties of ethane;4-N-[(5Z)-5-ethylidene-3-methyl-6-methyliminocyclohexa-1,3-dien-1-yl]pentane-1,4-diamine?
ethane;4-N-[(5Z)-5-ethylidene-3-methyl-6-methyliminocyclohexa-1,3-dien-1-yl]pentane-1,4-diamine has a molecular weight of 277.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-N-[(5Z)-5-ethylidene-3-methyl-6-methyliminocyclohexa-1,3-dien-1-yl]pentane-1,4-diamine is sourced from PubChem (CID 144946989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).