(2S)-2-amino-N-[3-(4-methoxyphenoxy)propyl]-3,3-dimethylbutanamide;hydrochloride

C16H27ClN2O3 — CID 119747949

IUPAC(2S)-2-amino-N-[3-(4-methoxyphenoxy)propyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCOc1ccc(OCCCNC(=O)[C@@H](N)C(C)(C)C)cc1.Cl
InChIInChI=1S/C16H26N2O3.ClH/c1-16(2,3)14(17)15(19)18-10-5-11-21-13-8-6-12(20-4)7-9-13;/h6-9,14H,5,10-11,17H2,1-4H3,(H,18,19);1H/t14-;/m1./s1
InChIKeyDXMNAHPBRUMXHD-PFEQFJNWSA-N
MW330.86 g/mol
LogP2.38
Rot. Bonds7

About (2S)-2-amino-N-[3-(4-methoxyphenoxy)propyl]-3,3-dimethylbutanamide;hydrochloride

(2S)-2-amino-N-[3-(4-methoxyphenoxy)propyl]-3,3-dimethylbutanamide;hydrochloride (PubChem CID 119747949) has the molecular formula C16H27ClN2O3 and a molecular weight of 330.86 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(4-methoxyphenoxy)propyl]-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(4-methoxyphenoxy)propyl]-3,3-dimethylbutanamide;hydrochloride
PubChem CID119747949
Molecular FormulaC16H27ClN2O3
Molecular Weight330.86 g/mol
Exact Mass330.17
IUPAC Name(2S)-2-amino-N-[3-(4-methoxyphenoxy)propyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCOc1ccc(OCCCNC(=O)[C@@H](N)C(C)(C)C)cc1.Cl
InChIInChI=1S/C16H26N2O3.ClH/c1-16(2,3)14(17)15(19)18-10-5-11-21-13-8-6-12(20-4)7-9-13;/h6-9,14H,5,10-11,17H2,1-4H3,(H,18,19);1H/t14-;/m1./s1
InChIKeyDXMNAHPBRUMXHD-PFEQFJNWSA-N
XLogP2.38
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-(3-methoxypropyl)-3,3-dimethylbutanamide
CID 82671375
(2S)-2-amino-N-[2-(4-methoxyphenoxy)propyl]-3,3-dimethylbutanamide
CID 119725363
N-[3-(4-methoxyphenoxy)propyl]acetamide
CID 60578635
(2S)-2-amino-N-(4-methoxybutyl)-3,3-dimethylbutanamide;hydrochloride
CID 119722377
(2S)-2-amino-N-(3-ethoxypropyl)-3,3-dimethylbutanamide;hydrochloride
CID 119675575
N-[2-(4-methoxyphenoxy)ethyl]-2,2-dimethylpropanamide
CID 94421928
2-amino-N-(3-butoxypropyl)-3,3-dimethylbutanamide
CID 115750966
(2S)-2-amino-N-(4-methoxyphenyl)-3,3-dimethylbutanamide
CID 61149357
methyl 4-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenoxy]butanoate
CID 119784200
N-[3-(4-methoxyphenoxy)propyl]-4-(methylamino)butanamide;hydrochloride
CID 119747931
(2R)-2-amino-3,3-dimethyl-N-(3-phenylmethoxypropyl)butanamide
CID 103929639
(2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119815755

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(4-methoxyphenoxy)propyl]-3,3-dimethylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[3-(4-methoxyphenoxy)propyl]-3,3-dimethylbutanamide;hydrochloride (CID 119747949) is (2S)-2-amino-N-[3-(4-methoxyphenoxy)propyl]-3,3-dimethylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[3-(4-methoxyphenoxy)propyl]-3,3-dimethylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[3-(4-methoxyphenoxy)propyl]-3,3-dimethylbutanamide;hydrochloride is COc1ccc(OCCCNC(=O)[C@@H](N)C(C)(C)C)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[3-(4-methoxyphenoxy)propyl]-3,3-dimethylbutanamide;hydrochloride?
The InChIKey is DXMNAHPBRUMXHD-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H26N2O3.ClH/c1-16(2,3)14(17)15(19)18-10-5-11-21-13-8-6-12(20-4)7-9-13;/h6-9,14H,5,10-11,17H2,1-4H3,(H,18,19);1H/t14-;/m1./s1.
What are the key properties of (2S)-2-amino-N-[3-(4-methoxyphenoxy)propyl]-3,3-dimethylbutanamide;hydrochloride?
(2S)-2-amino-N-[3-(4-methoxyphenoxy)propyl]-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 330.86 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(4-methoxyphenoxy)propyl]-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 119747949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).