2-(4-amino-5-anilinopentyl)-1-nitroguanidine

C12H20N6O2 — CID 23523613

IUPAC2-(4-amino-5-anilinopentyl)-1-nitroguanidine
SMILESN/C(=N\CCCC(N)CNc1ccccc1)N[N+](=O)[O-]
InChIInChI=1S/C12H20N6O2/c13-10(9-16-11-6-2-1-3-7-11)5-4-8-15-12(14)17-18(19)20/h1-3,6-7,10,16H,4-5,8-9,13H2,(H3,14,15,17)
InChIKeyRUCORLITKZNQNF-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.30
Rot. Bonds8

About 2-(4-amino-5-anilinopentyl)-1-nitroguanidine

2-(4-amino-5-anilinopentyl)-1-nitroguanidine (PubChem CID 23523613) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-(4-amino-5-anilinopentyl)-1-nitroguanidine.

Molecular Properties

Compound Name2-(4-amino-5-anilinopentyl)-1-nitroguanidine
PubChem CID23523613
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC Name2-(4-amino-5-anilinopentyl)-1-nitroguanidine
SMILESN/C(=N\CCCC(N)CNc1ccccc1)N[N+](=O)[O-]
InChIInChI=1S/C12H20N6O2/c13-10(9-16-11-6-2-1-3-7-11)5-4-8-15-12(14)17-18(19)20/h1-3,6-7,10,16H,4-5,8-9,13H2,(H3,14,15,17)
InChIKeyRUCORLITKZNQNF-UHFFFAOYSA-N
XLogP0.30
TPSA131.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

2-[(4S)-4-amino-5-[2-(2-aminoethyl)anilino]pentyl]-1-nitroguanidine;2,2,2-trifluoroacetic acid
CID 44570841
2-amino-5-[[amino(nitramido)methylidene]amino]pentanamide
CID 14179321
CID 87865961
CID 87865961
(3S)-3-amino-6-[[amino(nitramido)methylidene]amino]-2-hydroxy-N-(2-phenylethyl)hexanamide
CID 11439567
(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-methylpentanamide
CID 154445908
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);N-phenylnitramide
CID 174604855
methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10523811
2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine;fluoro acetate
CID 24986807
tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate
CID 10811418
tert-butyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 169435301
(2R,5S)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 11178468
(2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 46230341

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5-anilinopentyl)-1-nitroguanidine?
The IUPAC name of 2-(4-amino-5-anilinopentyl)-1-nitroguanidine (CID 23523613) is 2-(4-amino-5-anilinopentyl)-1-nitroguanidine.
What is the SMILES notation for 2-(4-amino-5-anilinopentyl)-1-nitroguanidine?
The canonical SMILES for 2-(4-amino-5-anilinopentyl)-1-nitroguanidine is N/C(=N\CCCC(N)CNc1ccccc1)N[N+](=O)[O-].
What is the InChIKey of 2-(4-amino-5-anilinopentyl)-1-nitroguanidine?
The InChIKey is RUCORLITKZNQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2/c13-10(9-16-11-6-2-1-3-7-11)5-4-8-15-12(14)17-18(19)20/h1-3,6-7,10,16H,4-5,8-9,13H2,(H3,14,15,17).
What are the key properties of 2-(4-amino-5-anilinopentyl)-1-nitroguanidine?
2-(4-amino-5-anilinopentyl)-1-nitroguanidine has a molecular weight of 280.33 g/mol, XLogP of 0.30, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-5-anilinopentyl)-1-nitroguanidine is sourced from PubChem (CID 23523613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).