(2S)-2-amino-N-[(3-butoxyphenyl)methyl]-3,3-dimethylbutanamide

C17H28N2O2 — CID 119714525

IUPAC(2S)-2-amino-N-[(3-butoxyphenyl)methyl]-3,3-dimethylbutanamide
SMILESCCCCOc1cccc(CNC(=O)[C@@H](N)C(C)(C)C)c1
InChIInChI=1S/C17H28N2O2/c1-5-6-10-21-14-9-7-8-13(11-14)12-19-16(20)15(18)17(2,3)4/h7-9,11,15H,5-6,10,12,18H2,1-4H3,(H,19,20)/t15-/m1/s1
InChIKeyPMQKDGUDAIUTRC-OAHLLOKOSA-N
MW292.42 g/mol
LogP2.86
Rot. Bonds7

About (2S)-2-amino-N-[(3-butoxyphenyl)methyl]-3,3-dimethylbutanamide

(2S)-2-amino-N-[(3-butoxyphenyl)methyl]-3,3-dimethylbutanamide (PubChem CID 119714525) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3-butoxyphenyl)methyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3-butoxyphenyl)methyl]-3,3-dimethylbutanamide
PubChem CID119714525
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name(2S)-2-amino-N-[(3-butoxyphenyl)methyl]-3,3-dimethylbutanamide
SMILESCCCCOc1cccc(CNC(=O)[C@@H](N)C(C)(C)C)c1
InChIInChI=1S/C17H28N2O2/c1-5-6-10-21-14-9-7-8-13(11-14)12-19-16(20)15(18)17(2,3)4/h7-9,11,15H,5-6,10,12,18H2,1-4H3,(H,19,20)/t15-/m1/s1
InChIKeyPMQKDGUDAIUTRC-OAHLLOKOSA-N
XLogP2.86
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.86
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

(2S)-2-amino-N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119746713
(2S)-2-amino-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3,3-dimethylbutanamide
CID 119769412
methyl 2-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenoxy]acetate;hydrochloride
CID 119787116
3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid
CID 76894229
1-amino-N-[(3-butoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 83326258
2-amino-N-[(3-ethoxyphenyl)methyl]pentanamide
CID 60872985
N-[(3-butoxyphenyl)methyl]ethanamine
CID 43278316
(2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride
CID 119679736
(2S)-2-amino-3,3-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 119736716
4-[4-[(3-butoxyphenyl)methylcarbamoyl]phenoxy]benzamide
CID 56548843
2-butoxy-N-[(3-butoxyphenyl)methyl]aniline
CID 54801697
2-amino-N-[[3-(2-methylpropoxy)phenyl]methyl]pentanamide
CID 119304653

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3-butoxyphenyl)methyl]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(3-butoxyphenyl)methyl]-3,3-dimethylbutanamide (CID 119714525) is (2S)-2-amino-N-[(3-butoxyphenyl)methyl]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3-butoxyphenyl)methyl]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(3-butoxyphenyl)methyl]-3,3-dimethylbutanamide is CCCCOc1cccc(CNC(=O)[C@@H](N)C(C)(C)C)c1.
What is the InChIKey of (2S)-2-amino-N-[(3-butoxyphenyl)methyl]-3,3-dimethylbutanamide?
The InChIKey is PMQKDGUDAIUTRC-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-5-6-10-21-14-9-7-8-13(11-14)12-19-16(20)15(18)17(2,3)4/h7-9,11,15H,5-6,10,12,18H2,1-4H3,(H,19,20)/t15-/m1/s1.
What are the key properties of (2S)-2-amino-N-[(3-butoxyphenyl)methyl]-3,3-dimethylbutanamide?
(2S)-2-amino-N-[(3-butoxyphenyl)methyl]-3,3-dimethylbutanamide has a molecular weight of 292.42 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3-butoxyphenyl)methyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 119714525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).