methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride

C14H21ClN2O6 — CID 127255383

IUPACmethyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride
SMILESCOC(=O)CCCOc1cc([N+](=O)[O-])c(C(C)N)cc1OC.Cl
InChIInChI=1S/C14H20N2O6.ClH/c1-9(15)10-7-12(20-2)13(8-11(10)16(18)19)22-6-4-5-14(17)21-3;/h7-9H,4-6,15H2,1-3H3;1H
InChIKeyHZDOKDCGFUIFHI-UHFFFAOYSA-N
MW348.78 g/mol
LogP2.38
Rot. Bonds8

About methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride

methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride (PubChem CID 127255383) has the molecular formula C14H21ClN2O6 and a molecular weight of 348.78 g/mol. Its IUPAC name is methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride
PubChem CID127255383
Molecular FormulaC14H21ClN2O6
Molecular Weight348.78 g/mol
Exact Mass348.11
IUPAC Namemethyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride
SMILESCOC(=O)CCCOc1cc([N+](=O)[O-])c(C(C)N)cc1OC.Cl
InChIInChI=1S/C14H20N2O6.ClH/c1-9(15)10-7-12(20-2)13(8-11(10)16(18)19)22-6-4-5-14(17)21-3;/h7-9H,4-6,15H2,1-3H3;1H
InChIKeyHZDOKDCGFUIFHI-UHFFFAOYSA-N
XLogP2.38
TPSA113.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide
CID 143819492
ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate
CID 145325683
4-[4-(1-aminoethyl)-2-methyl-5-nitrophenoxy]butanoic acid
CID 58584006
4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide
CID 145143024
1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate
CID 166938665
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine
CID 83007806
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethyl N-methylcarbamate
CID 168725746
methyl (3S)-3-cyano-3-(4,5-dimethoxy-2-nitrophenyl)propanoate
CID 26435273
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
[4-[1-[4-[4-[(4-amino-4-oxobutyl)sulfanylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-4-oxobutyl]carbamothioic S-acid
CID 134380420
2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
CID 53419103
1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate
CID 121325777

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride?
The IUPAC name of methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride (CID 127255383) is methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride.
What is the SMILES notation for methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride?
The canonical SMILES for methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride is COC(=O)CCCOc1cc([N+](=O)[O-])c(C(C)N)cc1OC.Cl.
What is the InChIKey of methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride?
The InChIKey is HZDOKDCGFUIFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6.ClH/c1-9(15)10-7-12(20-2)13(8-11(10)16(18)19)22-6-4-5-14(17)21-3;/h7-9H,4-6,15H2,1-3H3;1H.
What are the key properties of methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride?
methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride has a molecular weight of 348.78 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride is sourced from PubChem (CID 127255383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).