3-[methyl-[(5-nitro-2-propan-2-yloxyphenyl)methyl]amino]propanoic acid;hydrochloride

C14H21ClN2O5 — CID 119911556

IUPAC3-[methyl-[(5-nitro-2-propan-2-yloxyphenyl)methyl]amino]propanoic acid;hydrochloride
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1CN(C)CCC(=O)O.Cl
InChIInChI=1S/C14H20N2O5.ClH/c1-10(2)21-13-5-4-12(16(19)20)8-11(13)9-15(3)7-6-14(17)18;/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18);1H
InChIKeyAMLZSDPAIOBELW-UHFFFAOYSA-N
MW332.78 g/mol
LogP2.71
Rot. Bonds8

About 3-[methyl-[(5-nitro-2-propan-2-yloxyphenyl)methyl]amino]propanoic acid;hydrochloride

3-[methyl-[(5-nitro-2-propan-2-yloxyphenyl)methyl]amino]propanoic acid;hydrochloride (PubChem CID 119911556) has the molecular formula C14H21ClN2O5 and a molecular weight of 332.78 g/mol. Its IUPAC name is 3-[methyl-[(5-nitro-2-propan-2-yloxyphenyl)methyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[methyl-[(5-nitro-2-propan-2-yloxyphenyl)methyl]amino]propanoic acid;hydrochloride
PubChem CID119911556
Molecular FormulaC14H21ClN2O5
Molecular Weight332.78 g/mol
Exact Mass332.11
IUPAC Name3-[methyl-[(5-nitro-2-propan-2-yloxyphenyl)methyl]amino]propanoic acid;hydrochloride
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1CN(C)CCC(=O)O.Cl
InChIInChI=1S/C14H20N2O5.ClH/c1-10(2)21-13-5-4-12(16(19)20)8-11(13)9-15(3)7-6-14(17)18;/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18);1H
InChIKeyAMLZSDPAIOBELW-UHFFFAOYSA-N
XLogP2.71
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid
CID 60986663
N-[(5-nitro-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43472747
N-methyl-5-nitro-N-propan-2-yl-2-propan-2-yloxyaniline
CID 59442751
3-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
CID 119911801
2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-4-nitroaniline
CID 81074477
N-[(2-chloro-5-nitrophenyl)methyl]-3-methoxy-N-methyl-4-propan-2-yloxybenzamide
CID 51268621
1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904322
4-(2-methoxy-5-nitrophenoxy)pentanoic acid
CID 62213612
2-[2-(aminomethyl)-4-nitrophenoxy]-N-carbamoylpropanamide
CID 43472575
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215952
N-(4-nitro-2-propan-2-yloxyphenyl)acetamide
CID 86012496
5-nitro-N-(4-nitrophenyl)-2-propan-2-yloxybenzamide
CID 139678197

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(5-nitro-2-propan-2-yloxyphenyl)methyl]amino]propanoic acid;hydrochloride?
The IUPAC name of 3-[methyl-[(5-nitro-2-propan-2-yloxyphenyl)methyl]amino]propanoic acid;hydrochloride (CID 119911556) is 3-[methyl-[(5-nitro-2-propan-2-yloxyphenyl)methyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[methyl-[(5-nitro-2-propan-2-yloxyphenyl)methyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[methyl-[(5-nitro-2-propan-2-yloxyphenyl)methyl]amino]propanoic acid;hydrochloride is CC(C)Oc1ccc([N+](=O)[O-])cc1CN(C)CCC(=O)O.Cl.
What is the InChIKey of 3-[methyl-[(5-nitro-2-propan-2-yloxyphenyl)methyl]amino]propanoic acid;hydrochloride?
The InChIKey is AMLZSDPAIOBELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5.ClH/c1-10(2)21-13-5-4-12(16(19)20)8-11(13)9-15(3)7-6-14(17)18;/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18);1H.
What are the key properties of 3-[methyl-[(5-nitro-2-propan-2-yloxyphenyl)methyl]amino]propanoic acid;hydrochloride?
3-[methyl-[(5-nitro-2-propan-2-yloxyphenyl)methyl]amino]propanoic acid;hydrochloride has a molecular weight of 332.78 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(5-nitro-2-propan-2-yloxyphenyl)methyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 119911556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).