butyl 3-amino-3-benzyl-2,2-dibutylheptanoate;hydrobromide

C26H46BrNO2 — CID 173460947

IUPACbutyl 3-amino-3-benzyl-2,2-dibutylheptanoate;hydrobromide
SMILESBr.CCCCOC(=O)C(CCCC)(CCCC)C(N)(CCCC)Cc1ccccc1
InChIInChI=1S/C26H45NO2.BrH/c1-5-9-18-25(19-10-6-2,24(28)29-21-12-8-4)26(27,20-11-7-3)22-23-16-14-13-15-17-23;/h13-17H,5-12,18-22,27H2,1-4H3;1H
InChIKeyFAKVEEKAHRADKB-UHFFFAOYSA-N
MW484.56 g/mol
LogP7.40
Rot. Bonds16

About butyl 3-amino-3-benzyl-2,2-dibutylheptanoate;hydrobromide

butyl 3-amino-3-benzyl-2,2-dibutylheptanoate;hydrobromide (PubChem CID 173460947) has the molecular formula C26H46BrNO2 and a molecular weight of 484.56 g/mol. Its IUPAC name is butyl 3-amino-3-benzyl-2,2-dibutylheptanoate;hydrobromide.

Molecular Properties

Compound Namebutyl 3-amino-3-benzyl-2,2-dibutylheptanoate;hydrobromide
PubChem CID173460947
Molecular FormulaC26H46BrNO2
Molecular Weight484.56 g/mol
Exact Mass483.27
IUPAC Namebutyl 3-amino-3-benzyl-2,2-dibutylheptanoate;hydrobromide
SMILESBr.CCCCOC(=O)C(CCCC)(CCCC)C(N)(CCCC)Cc1ccccc1
InChIInChI=1S/C26H45NO2.BrH/c1-5-9-18-25(19-10-6-2,24(28)29-21-12-8-4)26(27,20-11-7-3)22-23-16-14-13-15-17-23;/h13-17H,5-12,18-22,27H2,1-4H3;1H
InChIKeyFAKVEEKAHRADKB-UHFFFAOYSA-N
XLogP7.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 57.40
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

butyl 2-benzyl-2-butylhexanoate
CID 57035745
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dipentyl 2-benzyl-2-(3-methylbutyl)propanedioate
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2-amino-3-butoxy-2-[(3-hydroxyphenyl)methyl]-3-oxopropanoic acid
CID 151679452
2-amino-3-benzyl-2-butoxycarbonylbutanedioic acid
CID 18628313
butyl 2,2-dibromo-2-phenylacetate
CID 67401521
dibutyl 2-chloro-2-phenylpropanedioate
CID 19073801
1-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate
CID 175120318
butylbenzene;butyl 2-formyl-2-hydroxy-3-oxopropanoate
CID 174533756
butyl 3-amino-2-hydroxy-2-phenylpropanoate
CID 54483701
butyl 3-phenyl-2-sulfanylpropanoate
CID 107018160

Frequently Asked Questions

What is the IUPAC name of butyl 3-amino-3-benzyl-2,2-dibutylheptanoate;hydrobromide?
The IUPAC name of butyl 3-amino-3-benzyl-2,2-dibutylheptanoate;hydrobromide (CID 173460947) is butyl 3-amino-3-benzyl-2,2-dibutylheptanoate;hydrobromide.
What is the SMILES notation for butyl 3-amino-3-benzyl-2,2-dibutylheptanoate;hydrobromide?
The canonical SMILES for butyl 3-amino-3-benzyl-2,2-dibutylheptanoate;hydrobromide is Br.CCCCOC(=O)C(CCCC)(CCCC)C(N)(CCCC)Cc1ccccc1.
What is the InChIKey of butyl 3-amino-3-benzyl-2,2-dibutylheptanoate;hydrobromide?
The InChIKey is FAKVEEKAHRADKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO2.BrH/c1-5-9-18-25(19-10-6-2,24(28)29-21-12-8-4)26(27,20-11-7-3)22-23-16-14-13-15-17-23;/h13-17H,5-12,18-22,27H2,1-4H3;1H.
What are the key properties of butyl 3-amino-3-benzyl-2,2-dibutylheptanoate;hydrobromide?
butyl 3-amino-3-benzyl-2,2-dibutylheptanoate;hydrobromide has a molecular weight of 484.56 g/mol, XLogP of 7.40, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-amino-3-benzyl-2,2-dibutylheptanoate;hydrobromide is sourced from PubChem (CID 173460947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).