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

C26H36F3N3 — CID 59850566

IUPACN',N'-dipropyl-N-[[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]methyl]butane-1,4-diamine
SMILESCCCN(CCC)CCCCNCc1ccc(C/N=C/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H36F3N3/c1-3-16-32(17-4-2)18-6-5-15-30-19-22-7-9-23(10-8-22)20-31-21-24-11-13-25(14-12-24)26(27,28)29/h7-14,21,30H,3-6,15-20H2,1-2H3/b31-21+
InChIKeyFAVZOPDNWGMUJZ-NJZRLIGZSA-N
MW447.59 g/mol
LogP6.32
Rot. Bonds14

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

N',N'-dipropyl-N-[[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]methyl]butane-1,4-diamine (PubChem CID 59850566) has the molecular formula C26H36F3N3 and a molecular weight of 447.59 g/mol. Its IUPAC name is N',N'-dipropyl-N-[[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN',N'-dipropyl-N-[[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]methyl]butane-1,4-diamine
PubChem CID59850566
Molecular FormulaC26H36F3N3
Molecular Weight447.59 g/mol
Exact Mass447.29
IUPAC NameN',N'-dipropyl-N-[[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]methyl]butane-1,4-diamine
SMILESCCCN(CCC)CCCCNCc1ccc(C/N=C/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H36F3N3/c1-3-16-32(17-4-2)18-6-5-15-30-19-22-7-9-23(10-8-22)20-31-21-24-11-13-25(14-12-24)26(27,28)29/h7-14,21,30H,3-6,15-20H2,1-2H3/b31-21+
InChIKeyFAVZOPDNWGMUJZ-NJZRLIGZSA-N
XLogP6.32
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 56.32
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-N-[[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]methyl]butane-1,4-diamine?
The IUPAC name of N',N'-dipropyl-N-[[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]methyl]butane-1,4-diamine (CID 59850566) is N',N'-dipropyl-N-[[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]methyl]butane-1,4-diamine.
What is the SMILES notation for N',N'-dipropyl-N-[[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]methyl]butane-1,4-diamine?
The canonical SMILES for N',N'-dipropyl-N-[[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]methyl]butane-1,4-diamine is CCCN(CCC)CCCCNCc1ccc(C/N=C/c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N',N'-dipropyl-N-[[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]methyl]butane-1,4-diamine?
The InChIKey is FAVZOPDNWGMUJZ-NJZRLIGZSA-N. The full InChI is InChI=1S/C26H36F3N3/c1-3-16-32(17-4-2)18-6-5-15-30-19-22-7-9-23(10-8-22)20-31-21-24-11-13-25(14-12-24)26(27,28)29/h7-14,21,30H,3-6,15-20H2,1-2H3/b31-21+.
What are the key properties of N',N'-dipropyl-N-[[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]methyl]butane-1,4-diamine?
N',N'-dipropyl-N-[[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]methyl]butane-1,4-diamine has a molecular weight of 447.59 g/mol, XLogP of 6.32, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dipropyl-N-[[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]methyl]butane-1,4-diamine is sourced from PubChem (CID 59850566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).