(1S)-1-(4-nitrophenyl)pentane-1,5-diamine

C11H17N3O2 — CID 171217751

IUPAC(1S)-1-(4-nitrophenyl)pentane-1,5-diamine
SMILESNCCCC[C@H](N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H17N3O2/c12-8-2-1-3-11(13)9-4-6-10(7-5-9)14(15)16/h4-7,11H,1-3,8,12-13H2/t11-/m0/s1
InChIKeyOEFXOWQRVWKUKU-NSHDSACASA-N
MW223.28 g/mol
LogP1.72
Rot. Bonds6

About (1S)-1-(4-nitrophenyl)pentane-1,5-diamine

(1S)-1-(4-nitrophenyl)pentane-1,5-diamine (PubChem CID 171217751) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is (1S)-1-(4-nitrophenyl)pentane-1,5-diamine.

Molecular Properties

Compound Name(1S)-1-(4-nitrophenyl)pentane-1,5-diamine
PubChem CID171217751
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name(1S)-1-(4-nitrophenyl)pentane-1,5-diamine
SMILESNCCCC[C@H](N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H17N3O2/c12-8-2-1-3-11(13)9-4-6-10(7-5-9)14(15)16/h4-7,11H,1-3,8,12-13H2/t11-/m0/s1
InChIKeyOEFXOWQRVWKUKU-NSHDSACASA-N
XLogP1.72
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1-(4-nitrophenyl)hexan-1-amine
CID 139623106
(3R)-3-amino-3-(4-nitrophenyl)propan-1-ol;hydrochloride
CID 171198277
2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride
CID 171217251
(1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride
CID 171198257
(1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine
CID 171206979
5-(4-nitrophenoxy)-5-phenylpentan-1-amine
CID 118528015
(2R)-2,6-diamino-N-(4-nitrophenyl)hexanamide
CID 25200925
1-(4-nitrosophenyl)hexane-1,6-diamine
CID 172725647
1-(4-nitrophenyl)but-3-en-1-amine
CID 10821570
4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride
CID 171199926
(1R)-1-(4-phenylphenyl)pentane-1,5-diamine
CID 171208421
2-bromo-6-[(1S)-1,5-diaminopentyl]-4-nitrophenol
CID 171232890

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-nitrophenyl)pentane-1,5-diamine?
The IUPAC name of (1S)-1-(4-nitrophenyl)pentane-1,5-diamine (CID 171217751) is (1S)-1-(4-nitrophenyl)pentane-1,5-diamine.
What is the SMILES notation for (1S)-1-(4-nitrophenyl)pentane-1,5-diamine?
The canonical SMILES for (1S)-1-(4-nitrophenyl)pentane-1,5-diamine is NCCCC[C@H](N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1S)-1-(4-nitrophenyl)pentane-1,5-diamine?
The InChIKey is OEFXOWQRVWKUKU-NSHDSACASA-N. The full InChI is InChI=1S/C11H17N3O2/c12-8-2-1-3-11(13)9-4-6-10(7-5-9)14(15)16/h4-7,11H,1-3,8,12-13H2/t11-/m0/s1.
What are the key properties of (1S)-1-(4-nitrophenyl)pentane-1,5-diamine?
(1S)-1-(4-nitrophenyl)pentane-1,5-diamine has a molecular weight of 223.28 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-nitrophenyl)pentane-1,5-diamine is sourced from PubChem (CID 171217751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).