2-[(4S)-4-amino-5-(benzylamino)pentyl]-1-(dihydroxyamino)guanidine

C13H24N6O2 — CID 89221233

IUPAC2-[(4S)-4-amino-5-(benzylamino)pentyl]-1-(dihydroxyamino)guanidine
SMILESN/C(=N\CCC[C@H](N)CNCc1ccccc1)NN(O)O
InChIInChI=1S/C13H24N6O2/c14-12(7-4-8-17-13(15)18-19(20)21)10-16-9-11-5-2-1-3-6-11/h1-3,5-6,12,16,20-21H,4,7-10,14H2,(H3,15,17,18)/t12-/m0/s1
InChIKeyWBADPFGOMVHBNC-LBPRGKRZSA-N
MW296.38 g/mol
LogP-0.22
Rot. Bonds9

About 2-[(4S)-4-amino-5-(benzylamino)pentyl]-1-(dihydroxyamino)guanidine

2-[(4S)-4-amino-5-(benzylamino)pentyl]-1-(dihydroxyamino)guanidine (PubChem CID 89221233) has the molecular formula C13H24N6O2 and a molecular weight of 296.38 g/mol. Its IUPAC name is 2-[(4S)-4-amino-5-(benzylamino)pentyl]-1-(dihydroxyamino)guanidine.

Molecular Properties

Compound Name2-[(4S)-4-amino-5-(benzylamino)pentyl]-1-(dihydroxyamino)guanidine
PubChem CID89221233
Molecular FormulaC13H24N6O2
Molecular Weight296.38 g/mol
Exact Mass296.20
IUPAC Name2-[(4S)-4-amino-5-(benzylamino)pentyl]-1-(dihydroxyamino)guanidine
SMILESN/C(=N\CCC[C@H](N)CNCc1ccccc1)NN(O)O
InChIInChI=1S/C13H24N6O2/c14-12(7-4-8-17-13(15)18-19(20)21)10-16-9-11-5-2-1-3-6-11/h1-3,5-6,12,16,20-21H,4,7-10,14H2,(H3,15,17,18)/t12-/m0/s1
InChIKeyWBADPFGOMVHBNC-LBPRGKRZSA-N
XLogP-0.22
TPSA132.16 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.38
LogP ≤ 5-0.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-5-anilinopentyl)-1-nitroguanidine
CID 23523613
1-[(4S)-4-amino-5-[(4-aminophenyl)methylamino]pentyl]-2-nitroguanidine
CID 173152645
4-amino-1-(benzylamino)butan-2-ol
CID 112511959
2-[(4S)-4-amino-5-[2-(2-aminoethyl)anilino]pentyl]-1-nitroguanidine;2,2,2-trifluoroacetic acid
CID 44570841
tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate
CID 10811418
(2S)-5-[[amino-(2,2-dihydroxyhydrazinyl)methylidene]amino]-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
CID 89250492
[[N'-[4-amino-5-(2-aminoethylamino)pentyl]carbamimidoyl]amino]-hydroxy-oxoazanium
CID 6334562
3-N-[(4-phenylphenyl)methyl]propane-1,2,3-triamine
CID 115119687
(2R,3S)-3-amino-1-(benzylamino)-4-phenylbutan-2-ol
CID 57428240
1-(benzylamino)octan-2-ol
CID 71341698
(2S)-1-(benzylamino)dodecan-2-ol
CID 98082078
1-N-[(4-fluorophenyl)methyl]hexane-1,2-diamine
CID 83960594

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-amino-5-(benzylamino)pentyl]-1-(dihydroxyamino)guanidine?
The IUPAC name of 2-[(4S)-4-amino-5-(benzylamino)pentyl]-1-(dihydroxyamino)guanidine (CID 89221233) is 2-[(4S)-4-amino-5-(benzylamino)pentyl]-1-(dihydroxyamino)guanidine.
What is the SMILES notation for 2-[(4S)-4-amino-5-(benzylamino)pentyl]-1-(dihydroxyamino)guanidine?
The canonical SMILES for 2-[(4S)-4-amino-5-(benzylamino)pentyl]-1-(dihydroxyamino)guanidine is N/C(=N\CCC[C@H](N)CNCc1ccccc1)NN(O)O.
What is the InChIKey of 2-[(4S)-4-amino-5-(benzylamino)pentyl]-1-(dihydroxyamino)guanidine?
The InChIKey is WBADPFGOMVHBNC-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H24N6O2/c14-12(7-4-8-17-13(15)18-19(20)21)10-16-9-11-5-2-1-3-6-11/h1-3,5-6,12,16,20-21H,4,7-10,14H2,(H3,15,17,18)/t12-/m0/s1.
What are the key properties of 2-[(4S)-4-amino-5-(benzylamino)pentyl]-1-(dihydroxyamino)guanidine?
2-[(4S)-4-amino-5-(benzylamino)pentyl]-1-(dihydroxyamino)guanidine has a molecular weight of 296.38 g/mol, XLogP of -0.22, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-amino-5-(benzylamino)pentyl]-1-(dihydroxyamino)guanidine is sourced from PubChem (CID 89221233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).