N-[(2S)-1-aminopropan-2-yl]-4-(4-chloro-3-methylphenoxy)butanamide

C14H21ClN2O2 — CID 120507285

IUPACN-[(2S)-1-aminopropan-2-yl]-4-(4-chloro-3-methylphenoxy)butanamide
SMILESCc1cc(OCCCC(=O)N[C@@H](C)CN)ccc1Cl
InChIInChI=1S/C14H21ClN2O2/c1-10-8-12(5-6-13(10)15)19-7-3-4-14(18)17-11(2)9-16/h5-6,8,11H,3-4,7,9,16H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyWJBIXSVBJGTCJV-NSHDSACASA-N
MW284.79 g/mol
LogP2.27
Rot. Bonds7

About N-[(2S)-1-aminopropan-2-yl]-4-(4-chloro-3-methylphenoxy)butanamide

N-[(2S)-1-aminopropan-2-yl]-4-(4-chloro-3-methylphenoxy)butanamide (PubChem CID 120507285) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-4-(4-chloro-3-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-4-(4-chloro-3-methylphenoxy)butanamide
PubChem CID120507285
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-4-(4-chloro-3-methylphenoxy)butanamide
SMILESCc1cc(OCCCC(=O)N[C@@H](C)CN)ccc1Cl
InChIInChI=1S/C14H21ClN2O2/c1-10-8-12(5-6-13(10)15)19-7-3-4-14(18)17-11(2)9-16/h5-6,8,11H,3-4,7,9,16H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyWJBIXSVBJGTCJV-NSHDSACASA-N
XLogP2.27
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-4-(3-fluorophenoxy)butanamide;hydrochloride
CID 120506795
4-(4-chloro-3-methylphenoxy)-N-[(2R)-2-(ethylamino)propyl]butanamide
CID 120650627
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-chloro-3-methylphenoxy)butanamide
CID 98606543
4-(4-chloro-3-methylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 19191215
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-4-(4-methylphenoxy)butanehydrazide
CID 18268166
N-(1-aminopropan-2-yl)-3-(4-propan-2-ylphenoxy)propanamide
CID 110834337
4-(4-chloro-3-methylphenoxy)-N-(5-chloro-2-methylphenyl)butanamide
CID 19191267
4-(4-chloro-3-methylphenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 19191212
4-(4-chloro-3-methylphenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 2671659
N-[(2S)-1-aminopropan-2-yl]-2-(3,4-dimethylphenoxy)acetamide;hydrochloride
CID 120507366
N-[(2S)-1-aminopropan-2-yl]-3-(3-methylphenoxy)propanamide;hydrochloride
CID 120508578
4-(4-chloro-3-methylphenoxy)-N-(2-ethylphenyl)butanamide
CID 4797069

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-4-(4-chloro-3-methylphenoxy)butanamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-4-(4-chloro-3-methylphenoxy)butanamide (CID 120507285) is N-[(2S)-1-aminopropan-2-yl]-4-(4-chloro-3-methylphenoxy)butanamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-4-(4-chloro-3-methylphenoxy)butanamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-4-(4-chloro-3-methylphenoxy)butanamide is Cc1cc(OCCCC(=O)N[C@@H](C)CN)ccc1Cl.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-4-(4-chloro-3-methylphenoxy)butanamide?
The InChIKey is WJBIXSVBJGTCJV-NSHDSACASA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-10-8-12(5-6-13(10)15)19-7-3-4-14(18)17-11(2)9-16/h5-6,8,11H,3-4,7,9,16H2,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-4-(4-chloro-3-methylphenoxy)butanamide?
N-[(2S)-1-aminopropan-2-yl]-4-(4-chloro-3-methylphenoxy)butanamide has a molecular weight of 284.79 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-4-(4-chloro-3-methylphenoxy)butanamide is sourced from PubChem (CID 120507285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).