N'-methyl-N'-[3-[(3E,5Z)-5-methylnona-1,3,5-trien-3-yl]oxypropyl]butane-1,4-diamine

C18H34N2O — CID 174299459

IUPACN'-methyl-N'-[3-[(3E,5Z)-5-methylnona-1,3,5-trien-3-yl]oxypropyl]butane-1,4-diamine
SMILESC=C/C(=C\C(C)=C/CCC)OCCCN(C)CCCCN
InChIInChI=1S/C18H34N2O/c1-5-7-11-17(3)16-18(6-2)21-15-10-14-20(4)13-9-8-12-19/h6,11,16H,2,5,7-10,12-15,19H2,1,3-4H3/b17-11-,18-16+
InChIKeyFNNRZCFDAQLHNB-FWBCWGBVSA-N
MW294.48 g/mol
LogP3.88
Rot. Bonds13

About N'-methyl-N'-[3-[(3E,5Z)-5-methylnona-1,3,5-trien-3-yl]oxypropyl]butane-1,4-diamine

N'-methyl-N'-[3-[(3E,5Z)-5-methylnona-1,3,5-trien-3-yl]oxypropyl]butane-1,4-diamine (PubChem CID 174299459) has the molecular formula C18H34N2O and a molecular weight of 294.48 g/mol. Its IUPAC name is N'-methyl-N'-[3-[(3E,5Z)-5-methylnona-1,3,5-trien-3-yl]oxypropyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-methyl-N'-[3-[(3E,5Z)-5-methylnona-1,3,5-trien-3-yl]oxypropyl]butane-1,4-diamine
PubChem CID174299459
Molecular FormulaC18H34N2O
Molecular Weight294.48 g/mol
Exact Mass294.27
IUPAC NameN'-methyl-N'-[3-[(3E,5Z)-5-methylnona-1,3,5-trien-3-yl]oxypropyl]butane-1,4-diamine
SMILESC=C/C(=C\C(C)=C/CCC)OCCCN(C)CCCCN
InChIInChI=1S/C18H34N2O/c1-5-7-11-17(3)16-18(6-2)21-15-10-14-20(4)13-9-8-12-19/h6,11,16H,2,5,7-10,12-15,19H2,1,3-4H3/b17-11-,18-16+
InChIKeyFNNRZCFDAQLHNB-FWBCWGBVSA-N
XLogP3.88
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-[3-[(3E,5Z)-5-methylnona-1,3,5-trien-3-yl]oxypropyl]butane-1,4-diamine?
The IUPAC name of N'-methyl-N'-[3-[(3E,5Z)-5-methylnona-1,3,5-trien-3-yl]oxypropyl]butane-1,4-diamine (CID 174299459) is N'-methyl-N'-[3-[(3E,5Z)-5-methylnona-1,3,5-trien-3-yl]oxypropyl]butane-1,4-diamine.
What is the SMILES notation for N'-methyl-N'-[3-[(3E,5Z)-5-methylnona-1,3,5-trien-3-yl]oxypropyl]butane-1,4-diamine?
The canonical SMILES for N'-methyl-N'-[3-[(3E,5Z)-5-methylnona-1,3,5-trien-3-yl]oxypropyl]butane-1,4-diamine is C=C/C(=C\C(C)=C/CCC)OCCCN(C)CCCCN.
What is the InChIKey of N'-methyl-N'-[3-[(3E,5Z)-5-methylnona-1,3,5-trien-3-yl]oxypropyl]butane-1,4-diamine?
The InChIKey is FNNRZCFDAQLHNB-FWBCWGBVSA-N. The full InChI is InChI=1S/C18H34N2O/c1-5-7-11-17(3)16-18(6-2)21-15-10-14-20(4)13-9-8-12-19/h6,11,16H,2,5,7-10,12-15,19H2,1,3-4H3/b17-11-,18-16+.
What are the key properties of N'-methyl-N'-[3-[(3E,5Z)-5-methylnona-1,3,5-trien-3-yl]oxypropyl]butane-1,4-diamine?
N'-methyl-N'-[3-[(3E,5Z)-5-methylnona-1,3,5-trien-3-yl]oxypropyl]butane-1,4-diamine has a molecular weight of 294.48 g/mol, XLogP of 3.88, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-[3-[(3E,5Z)-5-methylnona-1,3,5-trien-3-yl]oxypropyl]butane-1,4-diamine is sourced from PubChem (CID 174299459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).