(Z)-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-5-ene-1,3-diamine

C15H26N2 — CID 142067712

IUPAC(Z)-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-5-ene-1,3-diamine
SMILESC/C=C\CC(N)CCNCC1=CC=C(C)CC1
InChIInChI=1S/C15H26N2/c1-3-4-5-15(16)10-11-17-12-14-8-6-13(2)7-9-14/h3-4,6,8,15,17H,5,7,9-12,16H2,1-2H3/b4-3-
InChIKeyJMTYLRHIFQDFAO-ARJAWSKDSA-N
MW234.39 g/mol
LogP2.93
Rot. Bonds7

About (Z)-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-5-ene-1,3-diamine

(Z)-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-5-ene-1,3-diamine (PubChem CID 142067712) has the molecular formula C15H26N2 and a molecular weight of 234.39 g/mol. Its IUPAC name is (Z)-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-5-ene-1,3-diamine.

Molecular Properties

Compound Name(Z)-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-5-ene-1,3-diamine
PubChem CID142067712
Molecular FormulaC15H26N2
Molecular Weight234.39 g/mol
Exact Mass234.21
IUPAC Name(Z)-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-5-ene-1,3-diamine
SMILESC/C=C\CC(N)CCNCC1=CC=C(C)CC1
InChIInChI=1S/C15H26N2/c1-3-4-5-15(16)10-11-17-12-14-8-6-13(2)7-9-14/h3-4,6,8,15,17H,5,7,9-12,16H2,1-2H3/b4-3-
InChIKeyJMTYLRHIFQDFAO-ARJAWSKDSA-N
XLogP2.93
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-5-ene-1,3-diamine?
The IUPAC name of (Z)-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-5-ene-1,3-diamine (CID 142067712) is (Z)-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-5-ene-1,3-diamine.
What is the SMILES notation for (Z)-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-5-ene-1,3-diamine?
The canonical SMILES for (Z)-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-5-ene-1,3-diamine is C/C=C\CC(N)CCNCC1=CC=C(C)CC1.
What is the InChIKey of (Z)-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-5-ene-1,3-diamine?
The InChIKey is JMTYLRHIFQDFAO-ARJAWSKDSA-N. The full InChI is InChI=1S/C15H26N2/c1-3-4-5-15(16)10-11-17-12-14-8-6-13(2)7-9-14/h3-4,6,8,15,17H,5,7,9-12,16H2,1-2H3/b4-3-.
What are the key properties of (Z)-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-5-ene-1,3-diamine?
(Z)-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-5-ene-1,3-diamine has a molecular weight of 234.39 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-5-ene-1,3-diamine is sourced from PubChem (CID 142067712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).