N',N'-dipropyl-1-[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]pentane-1,5-diamine

C26H36F3N3 — CID 67315627

IUPACN',N'-dipropyl-1-[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]pentane-1,5-diamine
SMILESCCCN(CCC)CCCCC(N)c1ccc(C/N=C/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H36F3N3/c1-3-16-32(17-4-2)18-6-5-7-25(30)23-12-8-21(9-13-23)19-31-20-22-10-14-24(15-11-22)26(27,28)29/h8-15,20,25H,3-7,16-19,30H2,1-2H3/b31-20+
InChIKeyGVZKIQWXDFYYDN-AJBULDERSA-N
MW447.59 g/mol
LogP6.62
Rot. Bonds13

About N',N'-dipropyl-1-[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]pentane-1,5-diamine

N',N'-dipropyl-1-[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]pentane-1,5-diamine (PubChem CID 67315627) has the molecular formula C26H36F3N3 and a molecular weight of 447.59 g/mol. Its IUPAC name is N',N'-dipropyl-1-[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]pentane-1,5-diamine.

Molecular Properties

Compound NameN',N'-dipropyl-1-[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]pentane-1,5-diamine
PubChem CID67315627
Molecular FormulaC26H36F3N3
Molecular Weight447.59 g/mol
Exact Mass447.29
IUPAC NameN',N'-dipropyl-1-[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]pentane-1,5-diamine
SMILESCCCN(CCC)CCCCC(N)c1ccc(C/N=C/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H36F3N3/c1-3-16-32(17-4-2)18-6-5-7-25(30)23-12-8-21(9-13-23)19-31-20-22-10-14-24(15-11-22)26(27,28)29/h8-15,20,25H,3-7,16-19,30H2,1-2H3/b31-20+
InChIKeyGVZKIQWXDFYYDN-AJBULDERSA-N
XLogP6.62
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-dipropyl-1-[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]pentane-1,5-diamine?
The IUPAC name of N',N'-dipropyl-1-[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]pentane-1,5-diamine (CID 67315627) is N',N'-dipropyl-1-[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]pentane-1,5-diamine.
What is the SMILES notation for N',N'-dipropyl-1-[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]pentane-1,5-diamine?
The canonical SMILES for N',N'-dipropyl-1-[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]pentane-1,5-diamine is CCCN(CCC)CCCCC(N)c1ccc(C/N=C/c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N',N'-dipropyl-1-[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]pentane-1,5-diamine?
The InChIKey is GVZKIQWXDFYYDN-AJBULDERSA-N. The full InChI is InChI=1S/C26H36F3N3/c1-3-16-32(17-4-2)18-6-5-7-25(30)23-12-8-21(9-13-23)19-31-20-22-10-14-24(15-11-22)26(27,28)29/h8-15,20,25H,3-7,16-19,30H2,1-2H3/b31-20+.
What are the key properties of N',N'-dipropyl-1-[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]pentane-1,5-diamine?
N',N'-dipropyl-1-[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]pentane-1,5-diamine has a molecular weight of 447.59 g/mol, XLogP of 6.62, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dipropyl-1-[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]pentane-1,5-diamine is sourced from PubChem (CID 67315627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).