(4S)-4-amino-4-(5-chloro-2-nitrophenyl)butan-1-ol

C10H13ClN2O3 — CID 171225999

IUPAC(4S)-4-amino-4-(5-chloro-2-nitrophenyl)butan-1-ol
SMILESN[C@@H](CCCO)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O3/c11-7-3-4-10(13(15)16)8(6-7)9(12)2-1-5-14/h3-4,6,9,14H,1-2,5,12H2/t9-/m0/s1
InChIKeyLRHKBNQTUQIWKA-VIFPVBQESA-N
MW244.68 g/mol
LogP2.02
Rot. Bonds5

About (4S)-4-amino-4-(5-chloro-2-nitrophenyl)butan-1-ol

(4S)-4-amino-4-(5-chloro-2-nitrophenyl)butan-1-ol (PubChem CID 171225999) has the molecular formula C10H13ClN2O3 and a molecular weight of 244.68 g/mol. Its IUPAC name is (4S)-4-amino-4-(5-chloro-2-nitrophenyl)butan-1-ol.

Molecular Properties

Compound Name(4S)-4-amino-4-(5-chloro-2-nitrophenyl)butan-1-ol
PubChem CID171225999
Molecular FormulaC10H13ClN2O3
Molecular Weight244.68 g/mol
Exact Mass244.06
IUPAC Name(4S)-4-amino-4-(5-chloro-2-nitrophenyl)butan-1-ol
SMILESN[C@@H](CCCO)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O3/c11-7-3-4-10(13(15)16)8(6-7)9(12)2-1-5-14/h3-4,6,9,14H,1-2,5,12H2/t9-/m0/s1
InChIKeyLRHKBNQTUQIWKA-VIFPVBQESA-N
XLogP2.02
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-1-(5-chloro-2-nitrophenyl)pentan-1-amine
CID 171206387
(1S)-1-(5-chloro-2-nitrophenyl)pentane-1,5-diamine;hydrochloride
CID 171225953
(4S)-4-amino-4-(5-fluoro-2-nitrophenyl)butan-1-ol
CID 171225623
(1R)-1-(5-chloro-2-nitrophenyl)pent-4-en-1-amine;hydrochloride
CID 171206412
(1R)-1-(5-chloro-2-nitrophenyl)-3-methylbut-3-en-1-amine
CID 171206413
2-[(1S)-1-amino-4-hydroxybutyl]-4-chlorophenol
CID 171217158
2-(5-chloro-2-nitrophenyl)propan-1-ol
CID 10059144
(4S)-4-amino-4-(2-bromo-5-chlorophenyl)butan-1-ol;hydrochloride
CID 171223329
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)butan-2-ol
CID 171268543
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)propan-2-ol;hydrochloride
CID 171268542
(4S)-4-amino-4-(2,4-dichlorophenyl)butan-1-ol;hydrochloride
CID 171232170
methyl (2R)-2-amino-2-(5-chloro-2-nitrophenyl)acetate
CID 171225993

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-4-(5-chloro-2-nitrophenyl)butan-1-ol?
The IUPAC name of (4S)-4-amino-4-(5-chloro-2-nitrophenyl)butan-1-ol (CID 171225999) is (4S)-4-amino-4-(5-chloro-2-nitrophenyl)butan-1-ol.
What is the SMILES notation for (4S)-4-amino-4-(5-chloro-2-nitrophenyl)butan-1-ol?
The canonical SMILES for (4S)-4-amino-4-(5-chloro-2-nitrophenyl)butan-1-ol is N[C@@H](CCCO)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of (4S)-4-amino-4-(5-chloro-2-nitrophenyl)butan-1-ol?
The InChIKey is LRHKBNQTUQIWKA-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13ClN2O3/c11-7-3-4-10(13(15)16)8(6-7)9(12)2-1-5-14/h3-4,6,9,14H,1-2,5,12H2/t9-/m0/s1.
What are the key properties of (4S)-4-amino-4-(5-chloro-2-nitrophenyl)butan-1-ol?
(4S)-4-amino-4-(5-chloro-2-nitrophenyl)butan-1-ol has a molecular weight of 244.68 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-4-(5-chloro-2-nitrophenyl)butan-1-ol is sourced from PubChem (CID 171225999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).