2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride

C11H18ClN3O3 — CID 171217251

IUPAC2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride
SMILESCl.NCCCC[C@H](N)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H17N3O3.ClH/c12-6-2-1-3-10(13)9-7-8(14(16)17)4-5-11(9)15;/h4-5,7,10,15H,1-3,6,12-13H2;1H/t10-;/m0./s1
InChIKeyWPWHFQSYRHKKGB-PPHPATTJSA-N
MW275.74 g/mol
LogP1.85
Rot. Bonds6

About 2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride

2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride (PubChem CID 171217251) has the molecular formula C11H18ClN3O3 and a molecular weight of 275.74 g/mol. Its IUPAC name is 2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride
PubChem CID171217251
Molecular FormulaC11H18ClN3O3
Molecular Weight275.74 g/mol
Exact Mass275.10
IUPAC Name2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride
SMILESCl.NCCCC[C@H](N)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H17N3O3.ClH/c12-6-2-1-3-10(13)9-7-8(14(16)17)4-5-11(9)15;/h4-5,7,10,15H,1-3,6,12-13H2;1H/t10-;/m0./s1
InChIKeyWPWHFQSYRHKKGB-PPHPATTJSA-N
XLogP1.85
TPSA115.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-amino-4-hydroxybutyl]-4-nitrophenol;hydrochloride
CID 171217299
2-[(1R)-1-amino-4-hydroxybutyl]-4-nitrophenol
CID 165349921
2-[(1S)-1-aminobutyl]-4-nitrophenol;hydrochloride
CID 171217256
2-[(1S)-1-amino-3,3-difluoropropyl]-4-nitrophenol
CID 171312782
2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171217258
2-bromo-6-[(1S)-1,5-diaminopentyl]-4-nitrophenol
CID 171232890
(1S)-1-(4-nitrophenyl)pentane-1,5-diamine
CID 171217751
2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride
CID 171217252
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-nitrophenol
CID 171217267
4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol
CID 171881755
2-[(1R)-1,5-diaminopentyl]benzene-1,4-diol
CID 171201118
2-[(1R,2S)-1-amino-2-hydroxyhexyl]-4-nitrophenol;hydrochloride
CID 171260782

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride (CID 171217251) is 2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride is Cl.NCCCC[C@H](N)c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride?
The InChIKey is WPWHFQSYRHKKGB-PPHPATTJSA-N. The full InChI is InChI=1S/C11H17N3O3.ClH/c12-6-2-1-3-10(13)9-7-8(14(16)17)4-5-11(9)15;/h4-5,7,10,15H,1-3,6,12-13H2;1H/t10-;/m0./s1.
What are the key properties of 2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride?
2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride has a molecular weight of 275.74 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride is sourced from PubChem (CID 171217251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).