1-N,5-N-dibenzyl-3-[(benzylamino)methyl]pentane-1,2,5-triamine

C27H36N4 — CID 122628315

IUPAC1-N,5-N-dibenzyl-3-[(benzylamino)methyl]pentane-1,2,5-triamine
SMILESNC(CNCc1ccccc1)C(CCNCc1ccccc1)CNCc1ccccc1
InChIInChI=1S/C27H36N4/c28-27(22-31-20-25-14-8-3-9-15-25)26(21-30-19-24-12-6-2-7-13-24)16-17-29-18-23-10-4-1-5-11-23/h1-15,26-27,29-31H,16-22,28H2
InChIKeyKKNDJXNGSNTSGW-UHFFFAOYSA-N
MW416.61 g/mol
LogP3.69
Rot. Bonds14

About 1-N,5-N-dibenzyl-3-[(benzylamino)methyl]pentane-1,2,5-triamine

1-N,5-N-dibenzyl-3-[(benzylamino)methyl]pentane-1,2,5-triamine (PubChem CID 122628315) has the molecular formula C27H36N4 and a molecular weight of 416.61 g/mol. Its IUPAC name is 1-N,5-N-dibenzyl-3-[(benzylamino)methyl]pentane-1,2,5-triamine.

Molecular Properties

Compound Name1-N,5-N-dibenzyl-3-[(benzylamino)methyl]pentane-1,2,5-triamine
PubChem CID122628315
Molecular FormulaC27H36N4
Molecular Weight416.61 g/mol
Exact Mass416.29
IUPAC Name1-N,5-N-dibenzyl-3-[(benzylamino)methyl]pentane-1,2,5-triamine
SMILESNC(CNCc1ccccc1)C(CCNCc1ccccc1)CNCc1ccccc1
InChIInChI=1S/C27H36N4/c28-27(22-31-20-25-14-8-3-9-15-25)26(21-30-19-24-12-6-2-7-13-24)16-17-29-18-23-10-4-1-5-11-23/h1-15,26-27,29-31H,16-22,28H2
InChIKeyKKNDJXNGSNTSGW-UHFFFAOYSA-N
XLogP3.69
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-amino-5-[(4-ethylphenyl)methylamino]-1-phenylpentan-3-ol
CID 68887734
N'-benzyl-1-phenylbutane-1,4-diamine
CID 55204537
(2R,3S)-3-amino-1-(benzylamino)-4-phenylbutan-2-ol
CID 57428240
2-amino-4-(benzylamino)butanoic acid;2-methylpropane
CID 143664363
N'-benzylethane-1,2-diamine;dihydrochloride
CID 161258578
4-amino-1-(benzylamino)butan-2-ol
CID 112511959
(2S,3S)-5-(benzylamino)pentane-1,2,3-triol
CID 22804690
N-benzyl-2-methylpropan-1-amine;ethane
CID 142079167
N-benzyl-3-chloro-2-methylpropan-1-amine
CID 65031724
N-benzyl-2-methyl-5-phenylpentan-1-amine
CID 19048188
N-benzyl-1-phenylmethanamine;hydrate
CID 173452781
N,N'-dibenzylhexane-1,6-diamine;dihydrobromide
CID 131880779

Frequently Asked Questions

What is the IUPAC name of 1-N,5-N-dibenzyl-3-[(benzylamino)methyl]pentane-1,2,5-triamine?
The IUPAC name of 1-N,5-N-dibenzyl-3-[(benzylamino)methyl]pentane-1,2,5-triamine (CID 122628315) is 1-N,5-N-dibenzyl-3-[(benzylamino)methyl]pentane-1,2,5-triamine.
What is the SMILES notation for 1-N,5-N-dibenzyl-3-[(benzylamino)methyl]pentane-1,2,5-triamine?
The canonical SMILES for 1-N,5-N-dibenzyl-3-[(benzylamino)methyl]pentane-1,2,5-triamine is NC(CNCc1ccccc1)C(CCNCc1ccccc1)CNCc1ccccc1.
What is the InChIKey of 1-N,5-N-dibenzyl-3-[(benzylamino)methyl]pentane-1,2,5-triamine?
The InChIKey is KKNDJXNGSNTSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4/c28-27(22-31-20-25-14-8-3-9-15-25)26(21-30-19-24-12-6-2-7-13-24)16-17-29-18-23-10-4-1-5-11-23/h1-15,26-27,29-31H,16-22,28H2.
What are the key properties of 1-N,5-N-dibenzyl-3-[(benzylamino)methyl]pentane-1,2,5-triamine?
1-N,5-N-dibenzyl-3-[(benzylamino)methyl]pentane-1,2,5-triamine has a molecular weight of 416.61 g/mol, XLogP of 3.69, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,5-N-dibenzyl-3-[(benzylamino)methyl]pentane-1,2,5-triamine is sourced from PubChem (CID 122628315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).