[4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride

C12H19ClN2O3 — CID 171230459

IUPAC[4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride
SMILESCOc1cc([C@@H](N)CCN)ccc1OC(C)=O.Cl
InChIInChI=1S/C12H18N2O3.ClH/c1-8(15)17-11-4-3-9(7-12(11)16-2)10(14)5-6-13;/h3-4,7,10H,5-6,13-14H2,1-2H3;1H/t10-;/m0./s1
InChIKeyRPCBKEFTUQPDOC-PPHPATTJSA-N
MW274.75 g/mol
LogP1.39
Rot. Bonds5

About [4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride

[4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride (PubChem CID 171230459) has the molecular formula C12H19ClN2O3 and a molecular weight of 274.75 g/mol. Its IUPAC name is [4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride
PubChem CID171230459
Molecular FormulaC12H19ClN2O3
Molecular Weight274.75 g/mol
Exact Mass274.11
IUPAC Name[4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride
SMILESCOc1cc([C@@H](N)CCN)ccc1OC(C)=O.Cl
InChIInChI=1S/C12H18N2O3.ClH/c1-8(15)17-11-4-3-9(7-12(11)16-2)10(14)5-6-13;/h3-4,7,10H,5-6,13-14H2,1-2H3;1H/t10-;/m0./s1
InChIKeyRPCBKEFTUQPDOC-PPHPATTJSA-N
XLogP1.39
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230487
[4-[(1R)-1,3-diaminopropyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214079
[4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171210902
[5-[(1R)-1-amino-2-hydroxyethyl]-2-methoxyphenyl] acetate
CID 66514971
(1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine
CID 171218870
[4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate
CID 171250068
ethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate
CID 171243336
[4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171250065
4-amino-4-(3,4-dimethoxyphenyl)butanamide
CID 60862827
(1R)-1-(4-ethoxy-3-methoxyphenyl)propane-1,3-diamine
CID 171212212
3-amino-3-(3,4-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 132961318
[2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate
CID 100971541

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride?
The IUPAC name of [4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride (CID 171230459) is [4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride?
The canonical SMILES for [4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride is COc1cc([C@@H](N)CCN)ccc1OC(C)=O.Cl.
What is the InChIKey of [4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride?
The InChIKey is RPCBKEFTUQPDOC-PPHPATTJSA-N. The full InChI is InChI=1S/C12H18N2O3.ClH/c1-8(15)17-11-4-3-9(7-12(11)16-2)10(14)5-6-13;/h3-4,7,10H,5-6,13-14H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of [4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride?
[4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride has a molecular weight of 274.75 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride is sourced from PubChem (CID 171230459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).