(2S)-4-(2-nitrophenyl)butan-2-amine

C10H14N2O2 — CID 93264337

IUPAC(2S)-4-(2-nitrophenyl)butan-2-amine
SMILESC[C@H](N)CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O2/c1-8(11)6-7-9-4-2-3-5-10(9)12(13)14/h2-5,8H,6-7,11H2,1H3/t8-/m0/s1
InChIKeyQRNTZQJFCAXEEJ-QMMMGPOBSA-N
MW194.23 g/mol
LogP1.87
Rot. Bonds4

About (2S)-4-(2-nitrophenyl)butan-2-amine

(2S)-4-(2-nitrophenyl)butan-2-amine (PubChem CID 93264337) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is (2S)-4-(2-nitrophenyl)butan-2-amine.

Molecular Properties

Compound Name(2S)-4-(2-nitrophenyl)butan-2-amine
PubChem CID93264337
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name(2S)-4-(2-nitrophenyl)butan-2-amine
SMILESC[C@H](N)CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O2/c1-8(11)6-7-9-4-2-3-5-10(9)12(13)14/h2-5,8H,6-7,11H2,1H3/t8-/m0/s1
InChIKeyQRNTZQJFCAXEEJ-QMMMGPOBSA-N
XLogP1.87
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-methyl-3-[2-(2-nitrophenyl)ethyl]pentan-2-amine
CID 55146049
1-(2-nitrophenyl)pentan-3-amine
CID 43370528
1-(4-chloro-3-methylpentyl)-2-nitrobenzene
CID 63062823
1,1,1-trifluoro-4-(2-nitrophenyl)butan-2-amine
CID 117047399
N,4-dimethyl-1-(2-nitrophenyl)pentan-3-amine
CID 54891644
1-[(2-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66217252
4-methyl-6-(2-nitrophenyl)hexan-3-ol
CID 55222317
1-(2-chlorophenyl)-4-(2-nitrophenyl)butan-2-amine
CID 65017978
(2S)-2-amino-N-[2-(2-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119334599
N,3-diethyl-5-(2-nitrophenyl)pentan-2-amine
CID 55219961
N-ethyl-2-methyl-6-(2-nitrophenyl)hexan-3-amine
CID 63063846
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-nitrophenyl)butan-2-amine?
The IUPAC name of (2S)-4-(2-nitrophenyl)butan-2-amine (CID 93264337) is (2S)-4-(2-nitrophenyl)butan-2-amine.
What is the SMILES notation for (2S)-4-(2-nitrophenyl)butan-2-amine?
The canonical SMILES for (2S)-4-(2-nitrophenyl)butan-2-amine is C[C@H](N)CCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-4-(2-nitrophenyl)butan-2-amine?
The InChIKey is QRNTZQJFCAXEEJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-8(11)6-7-9-4-2-3-5-10(9)12(13)14/h2-5,8H,6-7,11H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-4-(2-nitrophenyl)butan-2-amine?
(2S)-4-(2-nitrophenyl)butan-2-amine has a molecular weight of 194.23 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-nitrophenyl)butan-2-amine is sourced from PubChem (CID 93264337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).