3-(4-nitrophenyl)-1-N-[2-[2-[propyl(tritio)amino]ethyl-tritioamino]ethyl]-1-N,2-N-ditritiopropane-1,2-diamine

C16H29N5O2 — CID 59068317

IUPAC3-(4-nitrophenyl)-1-N-[2-[2-[propyl(tritio)amino]ethyl-tritioamino]ethyl]-1-N,2-N-ditritiopropane-1,2-diamine
SMILES[3H]NC(Cc1ccc([N+](=O)[O-])cc1)CN([3H])CCN([3H])CCN([3H])CCC
InChIInChI=1S/C16H29N5O2/c1-2-7-18-8-9-19-10-11-20-13-15(17)12-14-3-5-16(6-4-14)21(22)23/h3-6,15,18-20H,2,7-13,17H2,1H3/i/hT4
InChIKeyLHFVWLQVXKEVOX-YBCMAOLYSA-N
MW331.47 g/mol
LogP0.64
Rot. Bonds14

About 3-(4-nitrophenyl)-1-N-[2-[2-[propyl(tritio)amino]ethyl-tritioamino]ethyl]-1-N,2-N-ditritiopropane-1,2-diamine

3-(4-nitrophenyl)-1-N-[2-[2-[propyl(tritio)amino]ethyl-tritioamino]ethyl]-1-N,2-N-ditritiopropane-1,2-diamine (PubChem CID 59068317) has the molecular formula C16H29N5O2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-1-N-[2-[2-[propyl(tritio)amino]ethyl-tritioamino]ethyl]-1-N,2-N-ditritiopropane-1,2-diamine.

Molecular Properties

Compound Name3-(4-nitrophenyl)-1-N-[2-[2-[propyl(tritio)amino]ethyl-tritioamino]ethyl]-1-N,2-N-ditritiopropane-1,2-diamine
PubChem CID59068317
Molecular FormulaC16H29N5O2
Molecular Weight331.47 g/mol
Exact Mass331.27
IUPAC Name3-(4-nitrophenyl)-1-N-[2-[2-[propyl(tritio)amino]ethyl-tritioamino]ethyl]-1-N,2-N-ditritiopropane-1,2-diamine
SMILES[3H]NC(Cc1ccc([N+](=O)[O-])cc1)CN([3H])CCN([3H])CCN([3H])CCC
InChIInChI=1S/C16H29N5O2/c1-2-7-18-8-9-19-10-11-20-13-15(17)12-14-3-5-16(6-4-14)21(22)23/h3-6,15,18-20H,2,7-13,17H2,1H3/i/hT4
InChIKeyLHFVWLQVXKEVOX-YBCMAOLYSA-N
XLogP0.64
TPSA105.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-N-propylpentan-2-amine
CID 55138222
(2S)-1-N-(2-aminoethyl)-3-(4-nitrophenyl)propane-1,2-diamine;trihydrochloride
CID 67434643
(2S)-N-hydroxy-3-(4-nitrophenyl)-2-(propylamino)propanamide
CID 87750218
3-amino-4-(4-nitrophenyl)butanenitrile
CID 168957812
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide
CID 23279451
1-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
(2R)-2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 97000933
2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 83637269
methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate
CID 118442920
1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
(2S)-2-(4-nitrophenyl)-N-propylpropan-1-amine
CID 118149789

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-1-N-[2-[2-[propyl(tritio)amino]ethyl-tritioamino]ethyl]-1-N,2-N-ditritiopropane-1,2-diamine?
The IUPAC name of 3-(4-nitrophenyl)-1-N-[2-[2-[propyl(tritio)amino]ethyl-tritioamino]ethyl]-1-N,2-N-ditritiopropane-1,2-diamine (CID 59068317) is 3-(4-nitrophenyl)-1-N-[2-[2-[propyl(tritio)amino]ethyl-tritioamino]ethyl]-1-N,2-N-ditritiopropane-1,2-diamine.
What is the SMILES notation for 3-(4-nitrophenyl)-1-N-[2-[2-[propyl(tritio)amino]ethyl-tritioamino]ethyl]-1-N,2-N-ditritiopropane-1,2-diamine?
The canonical SMILES for 3-(4-nitrophenyl)-1-N-[2-[2-[propyl(tritio)amino]ethyl-tritioamino]ethyl]-1-N,2-N-ditritiopropane-1,2-diamine is [3H]NC(Cc1ccc([N+](=O)[O-])cc1)CN([3H])CCN([3H])CCN([3H])CCC.
What is the InChIKey of 3-(4-nitrophenyl)-1-N-[2-[2-[propyl(tritio)amino]ethyl-tritioamino]ethyl]-1-N,2-N-ditritiopropane-1,2-diamine?
The InChIKey is LHFVWLQVXKEVOX-YBCMAOLYSA-N. The full InChI is InChI=1S/C16H29N5O2/c1-2-7-18-8-9-19-10-11-20-13-15(17)12-14-3-5-16(6-4-14)21(22)23/h3-6,15,18-20H,2,7-13,17H2,1H3/i/hT4.
What are the key properties of 3-(4-nitrophenyl)-1-N-[2-[2-[propyl(tritio)amino]ethyl-tritioamino]ethyl]-1-N,2-N-ditritiopropane-1,2-diamine?
3-(4-nitrophenyl)-1-N-[2-[2-[propyl(tritio)amino]ethyl-tritioamino]ethyl]-1-N,2-N-ditritiopropane-1,2-diamine has a molecular weight of 331.47 g/mol, XLogP of 0.64, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-1-N-[2-[2-[propyl(tritio)amino]ethyl-tritioamino]ethyl]-1-N,2-N-ditritiopropane-1,2-diamine is sourced from PubChem (CID 59068317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).