(2S)-2-amino-N-[3-(2-butoxyethoxymethyl)phenyl]propanamide;hydrochloride

C16H27ClN2O3 — CID 119306540

IUPAC(2S)-2-amino-N-[3-(2-butoxyethoxymethyl)phenyl]propanamide;hydrochloride
SMILESCCCCOCCOCc1cccc(NC(=O)[C@H](C)N)c1.Cl
InChIInChI=1S/C16H26N2O3.ClH/c1-3-4-8-20-9-10-21-12-14-6-5-7-15(11-14)18-16(19)13(2)17;/h5-7,11,13H,3-4,8-10,12,17H2,1-2H3,(H,18,19);1H/t13-;/m0./s1
InChIKeyYIDNYTGHGPVGAX-ZOWNYOTGSA-N
MW330.86 g/mol
LogP2.73
Rot. Bonds10

About (2S)-2-amino-N-[3-(2-butoxyethoxymethyl)phenyl]propanamide;hydrochloride

(2S)-2-amino-N-[3-(2-butoxyethoxymethyl)phenyl]propanamide;hydrochloride (PubChem CID 119306540) has the molecular formula C16H27ClN2O3 and a molecular weight of 330.86 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(2-butoxyethoxymethyl)phenyl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(2-butoxyethoxymethyl)phenyl]propanamide;hydrochloride
PubChem CID119306540
Molecular FormulaC16H27ClN2O3
Molecular Weight330.86 g/mol
Exact Mass330.17
IUPAC Name(2S)-2-amino-N-[3-(2-butoxyethoxymethyl)phenyl]propanamide;hydrochloride
SMILESCCCCOCCOCc1cccc(NC(=O)[C@H](C)N)c1.Cl
InChIInChI=1S/C16H26N2O3.ClH/c1-3-4-8-20-9-10-21-12-14-6-5-7-15(11-14)18-16(19)13(2)17;/h5-7,11,13H,3-4,8-10,12,17H2,1-2H3,(H,18,19);1H/t13-;/m0./s1
InChIKeyYIDNYTGHGPVGAX-ZOWNYOTGSA-N
XLogP2.73
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 52.73
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

(2S)-2-amino-N-[3-(2-ethylhexoxymethyl)phenyl]propanamide;hydrochloride
CID 119306401
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CID 119306295
3-amino-N-[3-(2-butoxyethoxymethyl)phenyl]benzamide
CID 119754343
3-amino-N-[3-(2-butoxyethoxymethyl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119754336
2-amino-N-[3-(2-phenylethoxymethyl)phenyl]pentanamide;hydrochloride
CID 119306590
2-amino-N-[3-(aminomethyl)phenyl]propanamide
CID 62070130
3-amino-2-methoxy-N-[3-(2-methoxyethoxymethyl)phenyl]propanamide
CID 106111842
(2S)-2-amino-N-[3-(2,2,2-trifluoroethyl)phenyl]propanamide;hydrochloride
CID 119333857
methyl 2-[3-[[(2R)-2-aminopropanoyl]amino]phenyl]acetate;hydrochloride
CID 119322800
(2R)-2-amino-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]propanamide;hydrochloride
CID 119289195
2-[3-[[(2R)-2-aminopropanoyl]amino]phenyl]acetic acid
CID 65350383
2-amino-3-methoxy-N-[3-[(4-methoxyphenyl)methoxymethyl]phenyl]propanamide;hydrochloride
CID 120987747

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(2-butoxyethoxymethyl)phenyl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[3-(2-butoxyethoxymethyl)phenyl]propanamide;hydrochloride (CID 119306540) is (2S)-2-amino-N-[3-(2-butoxyethoxymethyl)phenyl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[3-(2-butoxyethoxymethyl)phenyl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[3-(2-butoxyethoxymethyl)phenyl]propanamide;hydrochloride is CCCCOCCOCc1cccc(NC(=O)[C@H](C)N)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[3-(2-butoxyethoxymethyl)phenyl]propanamide;hydrochloride?
The InChIKey is YIDNYTGHGPVGAX-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H26N2O3.ClH/c1-3-4-8-20-9-10-21-12-14-6-5-7-15(11-14)18-16(19)13(2)17;/h5-7,11,13H,3-4,8-10,12,17H2,1-2H3,(H,18,19);1H/t13-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[3-(2-butoxyethoxymethyl)phenyl]propanamide;hydrochloride?
(2S)-2-amino-N-[3-(2-butoxyethoxymethyl)phenyl]propanamide;hydrochloride has a molecular weight of 330.86 g/mol, XLogP of 2.73, 10 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-(2-butoxyethoxymethyl)phenyl]propanamide;hydrochloride is sourced from PubChem (CID 119306540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).