4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride

C10H16ClN3O3 — CID 171199926

IUPAC4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride
SMILESCl.NCCC[C@@H](N)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O3.ClH/c11-5-1-2-8(12)7-3-4-10(14)9(6-7)13(15)16;/h3-4,6,8,14H,1-2,5,11-12H2;1H/t8-;/m1./s1
InChIKeyMIALVJYNPAPXLZ-DDWIOCJRSA-N
MW261.71 g/mol
LogP1.46
Rot. Bonds5

About 4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride

4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride (PubChem CID 171199926) has the molecular formula C10H16ClN3O3 and a molecular weight of 261.71 g/mol. Its IUPAC name is 4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride.

Molecular Properties

Compound Name4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride
PubChem CID171199926
Molecular FormulaC10H16ClN3O3
Molecular Weight261.71 g/mol
Exact Mass261.09
IUPAC Name4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride
SMILESCl.NCCC[C@@H](N)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O3.ClH/c11-5-1-2-8(12)7-3-4-10(14)9(6-7)13(15)16;/h3-4,6,8,14H,1-2,5,11-12H2;1H/t8-;/m1./s1
InChIKeyMIALVJYNPAPXLZ-DDWIOCJRSA-N
XLogP1.46
TPSA115.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-[(1R)-1-aminohexyl]-2-nitrophenol;hydrochloride
CID 171199939
4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride
CID 171219495
4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-nitrophenol;hydrochloride
CID 171219475
(1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine
CID 171206979
4-[(1S)-1-amino-2-fluoroethyl]-2-nitrophenol
CID 130623751
4-[(1S)-1-amino-3,3-difluoropropyl]-2-nitrophenol;hydrochloride
CID 171312862
(1R)-1-(4-methoxy-3-nitrophenyl)butane-1,4-diamine
CID 171202812
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride
CID 171199963
4-[(1S)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride
CID 171219491
4-[(1R)-1-aminobut-3-enyl]-2-nitrophenol
CID 171199934
(1R)-1-(4-bromo-3-nitrophenyl)propane-1,3-diamine;hydrochloride
CID 171206218
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol
CID 171199962

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride?
The IUPAC name of 4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride (CID 171199926) is 4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride.
What is the SMILES notation for 4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride?
The canonical SMILES for 4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride is Cl.NCCC[C@@H](N)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride?
The InChIKey is MIALVJYNPAPXLZ-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H15N3O3.ClH/c11-5-1-2-8(12)7-3-4-10(14)9(6-7)13(15)16;/h3-4,6,8,14H,1-2,5,11-12H2;1H/t8-;/m1./s1.
What are the key properties of 4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride?
4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride has a molecular weight of 261.71 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride is sourced from PubChem (CID 171199926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).