4-[(benzylamino)methyl]hexan-2-yl acetate

C16H25NO2 — CID 175401969

IUPAC4-[(benzylamino)methyl]hexan-2-yl acetate
SMILESCCC(CNCc1ccccc1)CC(C)OC(C)=O
InChIInChI=1S/C16H25NO2/c1-4-15(10-13(2)19-14(3)18)11-17-12-16-8-6-5-7-9-16/h5-9,13,15,17H,4,10-12H2,1-3H3
InChIKeyLVIUIAHKXPNUNX-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.14
Rot. Bonds8

About 4-[(benzylamino)methyl]hexan-2-yl acetate

4-[(benzylamino)methyl]hexan-2-yl acetate (PubChem CID 175401969) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-[(benzylamino)methyl]hexan-2-yl acetate.

Molecular Properties

Compound Name4-[(benzylamino)methyl]hexan-2-yl acetate
PubChem CID175401969
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name4-[(benzylamino)methyl]hexan-2-yl acetate
SMILESCCC(CNCc1ccccc1)CC(C)OC(C)=O
InChIInChI=1S/C16H25NO2/c1-4-15(10-13(2)19-14(3)18)11-17-12-16-8-6-5-7-9-16/h5-9,13,15,17H,4,10-12H2,1-3H3
InChIKeyLVIUIAHKXPNUNX-UHFFFAOYSA-N
XLogP3.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(benzylamino)propan-2-yl propanoate
CID 82533604
(2R)-N-benzyl-2-ethylhexan-1-amine
CID 11651454
methyl (2S)-3-(benzylamino)-2-methylpropanoate
CID 7020995
2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid
CID 103267076
2-[(benzylamino)methyl]butanamide
CID 71433052
N-benzyl-2-methoxypropan-1-amine
CID 58887986
ethyl 4-(benzylamino)-3-methylbutanoate
CID 174566345
(2S)-1-(benzylamino)propan-2-ol
CID 964914
[(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate
CID 7232226
N-benzyl-2-methylpropan-1-amine;ethane
CID 142079167
tert-butyl N-[(2S,3S)-1-(benzylamino)-3-methylpentan-2-yl]carbamate
CID 142634434
[6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate
CID 18942945

Frequently Asked Questions

What is the IUPAC name of 4-[(benzylamino)methyl]hexan-2-yl acetate?
The IUPAC name of 4-[(benzylamino)methyl]hexan-2-yl acetate (CID 175401969) is 4-[(benzylamino)methyl]hexan-2-yl acetate.
What is the SMILES notation for 4-[(benzylamino)methyl]hexan-2-yl acetate?
The canonical SMILES for 4-[(benzylamino)methyl]hexan-2-yl acetate is CCC(CNCc1ccccc1)CC(C)OC(C)=O.
What is the InChIKey of 4-[(benzylamino)methyl]hexan-2-yl acetate?
The InChIKey is LVIUIAHKXPNUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-15(10-13(2)19-14(3)18)11-17-12-16-8-6-5-7-9-16/h5-9,13,15,17H,4,10-12H2,1-3H3.
What are the key properties of 4-[(benzylamino)methyl]hexan-2-yl acetate?
4-[(benzylamino)methyl]hexan-2-yl acetate has a molecular weight of 263.38 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(benzylamino)methyl]hexan-2-yl acetate is sourced from PubChem (CID 175401969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).