octan-3-yl 3-amino-2-phenylpropanoate;dihydrochloride

C17H29Cl2NO2 — CID 175184426

IUPACoctan-3-yl 3-amino-2-phenylpropanoate;dihydrochloride
SMILESCCCCCC(CC)OC(=O)C(CN)c1ccccc1.Cl.Cl
InChIInChI=1S/C17H27NO2.2ClH/c1-3-5-7-12-15(4-2)20-17(19)16(13-18)14-10-8-6-9-11-14;;/h6,8-11,15-16H,3-5,7,12-13,18H2,1-2H3;2*1H
InChIKeyUNIIPNFAOJHQKZ-UHFFFAOYSA-N
MW350.33 g/mol
LogP4.47
Rot. Bonds9

About octan-3-yl 3-amino-2-phenylpropanoate;dihydrochloride

octan-3-yl 3-amino-2-phenylpropanoate;dihydrochloride (PubChem CID 175184426) has the molecular formula C17H29Cl2NO2 and a molecular weight of 350.33 g/mol. Its IUPAC name is octan-3-yl 3-amino-2-phenylpropanoate;dihydrochloride.

Molecular Properties

Compound Nameoctan-3-yl 3-amino-2-phenylpropanoate;dihydrochloride
PubChem CID175184426
Molecular FormulaC17H29Cl2NO2
Molecular Weight350.33 g/mol
Exact Mass349.16
IUPAC Nameoctan-3-yl 3-amino-2-phenylpropanoate;dihydrochloride
SMILESCCCCCC(CC)OC(=O)C(CN)c1ccccc1.Cl.Cl
InChIInChI=1S/C17H27NO2.2ClH/c1-3-5-7-12-15(4-2)20-17(19)16(13-18)14-10-8-6-9-11-14;;/h6,8-11,15-16H,3-5,7,12-13,18H2,1-2H3;2*1H
InChIKeyUNIIPNFAOJHQKZ-UHFFFAOYSA-N
XLogP4.47
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

nonan-3-yl 3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide
CID 162337971
propan-2-yl 2-phenylheptanoate
CID 11075819
N-methylmethanamine;octan-4-yl 3-hydroxy-2-phenylpropanoate
CID 155594508
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
octan-3-yl benzoate
CID 12820016
(4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid
CID 91206405
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
methyl 2-phenylheptanoate
CID 143443478
octan-3-yl 2-(benzhydrylamino)acetate
CID 139780843
1-phenylethyl 2-methyloctanoate
CID 121241177
benzyl 2-phenylheptanoate
CID 175026183
2-phenylheptanamide
CID 67221214

Frequently Asked Questions

What is the IUPAC name of octan-3-yl 3-amino-2-phenylpropanoate;dihydrochloride?
The IUPAC name of octan-3-yl 3-amino-2-phenylpropanoate;dihydrochloride (CID 175184426) is octan-3-yl 3-amino-2-phenylpropanoate;dihydrochloride.
What is the SMILES notation for octan-3-yl 3-amino-2-phenylpropanoate;dihydrochloride?
The canonical SMILES for octan-3-yl 3-amino-2-phenylpropanoate;dihydrochloride is CCCCCC(CC)OC(=O)C(CN)c1ccccc1.Cl.Cl.
What is the InChIKey of octan-3-yl 3-amino-2-phenylpropanoate;dihydrochloride?
The InChIKey is UNIIPNFAOJHQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2.2ClH/c1-3-5-7-12-15(4-2)20-17(19)16(13-18)14-10-8-6-9-11-14;;/h6,8-11,15-16H,3-5,7,12-13,18H2,1-2H3;2*1H.
What are the key properties of octan-3-yl 3-amino-2-phenylpropanoate;dihydrochloride?
octan-3-yl 3-amino-2-phenylpropanoate;dihydrochloride has a molecular weight of 350.33 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl 3-amino-2-phenylpropanoate;dihydrochloride is sourced from PubChem (CID 175184426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).