[(2S)-2-hydroxypropyl]-[2-(4-nitroanilino)ethyl]azanium

C11H18N3O3+ — CID 7083633

IUPAC[(2S)-2-hydroxypropyl]-[2-(4-nitroanilino)ethyl]azanium
SMILESC[C@H](O)C[NH2+]CCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H17N3O3/c1-9(15)8-12-6-7-13-10-2-4-11(5-3-10)14(16)17/h2-5,9,12-13,15H,6-8H2,1H3/p+1/t9-/m0/s1
InChIKeyDCCCLSPCSLEACH-VIFPVBQESA-O
MW240.28 g/mol
LogP-0.05
Rot. Bonds7

About [(2S)-2-hydroxypropyl]-[2-(4-nitroanilino)ethyl]azanium

[(2S)-2-hydroxypropyl]-[2-(4-nitroanilino)ethyl]azanium (PubChem CID 7083633) has the molecular formula C11H18N3O3+ and a molecular weight of 240.28 g/mol. Its IUPAC name is [(2S)-2-hydroxypropyl]-[2-(4-nitroanilino)ethyl]azanium.

Molecular Properties

Compound Name[(2S)-2-hydroxypropyl]-[2-(4-nitroanilino)ethyl]azanium
PubChem CID7083633
Molecular FormulaC11H18N3O3+
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name[(2S)-2-hydroxypropyl]-[2-(4-nitroanilino)ethyl]azanium
SMILESC[C@H](O)C[NH2+]CCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H17N3O3/c1-9(15)8-12-6-7-13-10-2-4-11(5-3-10)14(16)17/h2-5,9,12-13,15H,6-8H2,1H3/p+1/t9-/m0/s1
InChIKeyDCCCLSPCSLEACH-VIFPVBQESA-O
XLogP-0.05
TPSA92.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
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

(2R)-1-(4-nitroanilino)propan-2-ol
CID 7601843
(2R)-2-amino-N-[2-(4-nitroanilino)ethyl]propanamide
CID 119272520
1-methoxy-4-(4-nitroanilino)butan-2-ol
CID 103875762
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
N-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine
CID 18522688
N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]aniline
CID 142912922
4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline
CID 58794858
methyl sulfate;2-(4-nitroanilino)ethyl-pentan-3-ylazanium
CID 18522687
4-nitro-N-(3-trimethoxysilylpropyl)aniline
CID 71345745
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784
(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 9308962
N-(3-chloropropyl)-4-nitroaniline
CID 91619861

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxypropyl]-[2-(4-nitroanilino)ethyl]azanium?
The IUPAC name of [(2S)-2-hydroxypropyl]-[2-(4-nitroanilino)ethyl]azanium (CID 7083633) is [(2S)-2-hydroxypropyl]-[2-(4-nitroanilino)ethyl]azanium.
What is the SMILES notation for [(2S)-2-hydroxypropyl]-[2-(4-nitroanilino)ethyl]azanium?
The canonical SMILES for [(2S)-2-hydroxypropyl]-[2-(4-nitroanilino)ethyl]azanium is C[C@H](O)C[NH2+]CCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S)-2-hydroxypropyl]-[2-(4-nitroanilino)ethyl]azanium?
The InChIKey is DCCCLSPCSLEACH-VIFPVBQESA-O. The full InChI is InChI=1S/C11H17N3O3/c1-9(15)8-12-6-7-13-10-2-4-11(5-3-10)14(16)17/h2-5,9,12-13,15H,6-8H2,1H3/p+1/t9-/m0/s1.
What are the key properties of [(2S)-2-hydroxypropyl]-[2-(4-nitroanilino)ethyl]azanium?
[(2S)-2-hydroxypropyl]-[2-(4-nitroanilino)ethyl]azanium has a molecular weight of 240.28 g/mol, XLogP of -0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxypropyl]-[2-(4-nitroanilino)ethyl]azanium is sourced from PubChem (CID 7083633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).