(1S)-1-(5-nitrofuran-2-yl)butane-1,4-diamine;hydrochloride

C8H14ClN3O3 — CID 171217848

IUPAC(1S)-1-(5-nitrofuran-2-yl)butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@H](N)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C8H13N3O3.ClH/c9-5-1-2-6(10)7-3-4-8(14-7)11(12)13;/h3-4,6H,1-2,5,9-10H2;1H/t6-;/m0./s1
InChIKeySJMLXYATTJNZTL-RGMNGODLSA-N
MW235.67 g/mol
LogP1.35
Rot. Bonds5

About (1S)-1-(5-nitrofuran-2-yl)butane-1,4-diamine;hydrochloride

(1S)-1-(5-nitrofuran-2-yl)butane-1,4-diamine;hydrochloride (PubChem CID 171217848) has the molecular formula C8H14ClN3O3 and a molecular weight of 235.67 g/mol. Its IUPAC name is (1S)-1-(5-nitrofuran-2-yl)butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(5-nitrofuran-2-yl)butane-1,4-diamine;hydrochloride
PubChem CID171217848
Molecular FormulaC8H14ClN3O3
Molecular Weight235.67 g/mol
Exact Mass235.07
IUPAC Name(1S)-1-(5-nitrofuran-2-yl)butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@H](N)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C8H13N3O3.ClH/c9-5-1-2-6(10)7-3-4-8(14-7)11(12)13;/h3-4,6H,1-2,5,9-10H2;1H/t6-;/m0./s1
InChIKeySJMLXYATTJNZTL-RGMNGODLSA-N
XLogP1.35
TPSA108.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 51.35
H-Bond Donors ≤ 52
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

(1R)-3,3-difluoro-1-(5-nitrofuran-2-yl)propan-1-amine
CID 171313434
(1R)-3,3,3-trifluoro-1-(5-nitrofuran-2-yl)propan-1-amine
CID 171198348
1-(5-nitrofuran-2-yl)-2-thiophen-3-ylethanamine
CID 61078828
2-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)ethanamine
CID 61080311
ethyl (3S)-3-amino-2-fluoro-3-(5-nitrofuran-2-yl)propanoate;hydrochloride
CID 171245657
(1R)-1-(2-nitrophenyl)butane-1,4-diamine
CID 171198283
4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride
CID 171199926
(2,5-dichlorophenyl)-(5-nitrofuran-2-yl)methanamine
CID 43384513
(5-nitrofuran-2-yl)-phenylmethanamine
CID 43463910
(S)-cyclobutyl-(5-nitrofuran-2-yl)methanamine;hydrochloride
CID 171217872
(5-nitrofuran-2-yl)methanamine
CID 13211642
(1S)-1-(5-methylfuran-2-yl)pentane-1,5-diamine
CID 171231965

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-nitrofuran-2-yl)butane-1,4-diamine;hydrochloride?
The IUPAC name of (1S)-1-(5-nitrofuran-2-yl)butane-1,4-diamine;hydrochloride (CID 171217848) is (1S)-1-(5-nitrofuran-2-yl)butane-1,4-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-(5-nitrofuran-2-yl)butane-1,4-diamine;hydrochloride?
The canonical SMILES for (1S)-1-(5-nitrofuran-2-yl)butane-1,4-diamine;hydrochloride is Cl.NCCC[C@H](N)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (1S)-1-(5-nitrofuran-2-yl)butane-1,4-diamine;hydrochloride?
The InChIKey is SJMLXYATTJNZTL-RGMNGODLSA-N. The full InChI is InChI=1S/C8H13N3O3.ClH/c9-5-1-2-6(10)7-3-4-8(14-7)11(12)13;/h3-4,6H,1-2,5,9-10H2;1H/t6-;/m0./s1.
What are the key properties of (1S)-1-(5-nitrofuran-2-yl)butane-1,4-diamine;hydrochloride?
(1S)-1-(5-nitrofuran-2-yl)butane-1,4-diamine;hydrochloride has a molecular weight of 235.67 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-nitrofuran-2-yl)butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 171217848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).