(2S)-2-[(4-nitroanilino)methyl]-4-phenylmethoxybutan-1-ol

C18H22N2O4 — CID 54578600

IUPAC(2S)-2-[(4-nitroanilino)methyl]-4-phenylmethoxybutan-1-ol
SMILESO=[N+]([O-])c1ccc(NC[C@@H](CO)CCOCc2ccccc2)cc1
InChIInChI=1S/C18H22N2O4/c21-13-16(10-11-24-14-15-4-2-1-3-5-15)12-19-17-6-8-18(9-7-17)20(22)23/h1-9,16,19,21H,10-14H2/t16-/m0/s1
InChIKeyFDAZJSFZJSSSNE-INIZCTEOSA-N
MW330.38 g/mol
LogP3.22
Rot. Bonds10

About (2S)-2-[(4-nitroanilino)methyl]-4-phenylmethoxybutan-1-ol

(2S)-2-[(4-nitroanilino)methyl]-4-phenylmethoxybutan-1-ol (PubChem CID 54578600) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (2S)-2-[(4-nitroanilino)methyl]-4-phenylmethoxybutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4-nitroanilino)methyl]-4-phenylmethoxybutan-1-ol
PubChem CID54578600
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(2S)-2-[(4-nitroanilino)methyl]-4-phenylmethoxybutan-1-ol
SMILESO=[N+]([O-])c1ccc(NC[C@@H](CO)CCOCc2ccccc2)cc1
InChIInChI=1S/C18H22N2O4/c21-13-16(10-11-24-14-15-4-2-1-3-5-15)12-19-17-6-8-18(9-7-17)20(22)23/h1-9,16,19,21H,10-14H2/t16-/m0/s1
InChIKeyFDAZJSFZJSSSNE-INIZCTEOSA-N
XLogP3.22
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-nitroanilino)methyl]-4-phenylmethoxybutan-1-ol?
The IUPAC name of (2S)-2-[(4-nitroanilino)methyl]-4-phenylmethoxybutan-1-ol (CID 54578600) is (2S)-2-[(4-nitroanilino)methyl]-4-phenylmethoxybutan-1-ol.
What is the SMILES notation for (2S)-2-[(4-nitroanilino)methyl]-4-phenylmethoxybutan-1-ol?
The canonical SMILES for (2S)-2-[(4-nitroanilino)methyl]-4-phenylmethoxybutan-1-ol is O=[N+]([O-])c1ccc(NC[C@@H](CO)CCOCc2ccccc2)cc1.
What is the InChIKey of (2S)-2-[(4-nitroanilino)methyl]-4-phenylmethoxybutan-1-ol?
The InChIKey is FDAZJSFZJSSSNE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N2O4/c21-13-16(10-11-24-14-15-4-2-1-3-5-15)12-19-17-6-8-18(9-7-17)20(22)23/h1-9,16,19,21H,10-14H2/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-nitroanilino)methyl]-4-phenylmethoxybutan-1-ol?
(2S)-2-[(4-nitroanilino)methyl]-4-phenylmethoxybutan-1-ol has a molecular weight of 330.38 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-nitroanilino)methyl]-4-phenylmethoxybutan-1-ol is sourced from PubChem (CID 54578600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).