[6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate

C22H29NO2 — CID 18942945

IUPAC[6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate
SMILESCC(=O)OC(CCCNCc1ccccc1)C(C)Cc1ccccc1
InChIInChI=1S/C22H29NO2/c1-18(16-20-10-5-3-6-11-20)22(25-19(2)24)14-9-15-23-17-21-12-7-4-8-13-21/h3-8,10-13,18,22-23H,9,14-17H2,1-2H3
InChIKeyFBPDELRQHJOHDU-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.37
Rot. Bonds10

About [6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate

[6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate (PubChem CID 18942945) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is [6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate.

Molecular Properties

Compound Name[6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate
PubChem CID18942945
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name[6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate
SMILESCC(=O)OC(CCCNCc1ccccc1)C(C)Cc1ccccc1
InChIInChI=1S/C22H29NO2/c1-18(16-20-10-5-3-6-11-20)22(25-19(2)24)14-9-15-23-17-21-12-7-4-8-13-21/h3-8,10-13,18,22-23H,9,14-17H2,1-2H3
InChIKeyFBPDELRQHJOHDU-UHFFFAOYSA-N
XLogP4.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.37
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

(6-hydroxy-2-methyl-1-phenylhexan-3-yl) acetate
CID 18942947
(3-amino-1-phenylbutan-2-yl) acetate
CID 66681091
5-(benzylamino)pentane-2-sulfinate
CID 57235644
6-(benzylamino)-2-hydroxyhexanoic acid
CID 42613185
5-[[4-(2-methylpropyl)phenyl]methylamino]pentan-2-one
CID 115236449
2-amino-4-(benzylamino)butanoic acid;2-methylpropane
CID 143664363
2-[4-[(4-hydroxypentylamino)methyl]phenyl]acetic acid
CID 114148480
4-[(benzylamino)methyl]hexan-2-yl acetate
CID 175401969
N-benzyl-N'-propan-2-ylpropane-1,3-diamine
CID 61150632
[(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate
CID 7232226
1-[5-(benzylamino)pentylamino]ethanol
CID 23217639
2-[3-(benzylamino)propoxy]-N-pentan-2-ylacetamide
CID 114782995

Frequently Asked Questions

What is the IUPAC name of [6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate?
The IUPAC name of [6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate (CID 18942945) is [6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate.
What is the SMILES notation for [6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate?
The canonical SMILES for [6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate is CC(=O)OC(CCCNCc1ccccc1)C(C)Cc1ccccc1.
What is the InChIKey of [6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate?
The InChIKey is FBPDELRQHJOHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-18(16-20-10-5-3-6-11-20)22(25-19(2)24)14-9-15-23-17-21-12-7-4-8-13-21/h3-8,10-13,18,22-23H,9,14-17H2,1-2H3.
What are the key properties of [6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate?
[6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate has a molecular weight of 339.48 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate is sourced from PubChem (CID 18942945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).