4-(benzylamino)hexan-2-one;ethane

C17H31NO — CID 143219949

IUPAC4-(benzylamino)hexan-2-one;ethane
SMILESCC.CC.CCC(CC(C)=O)NCc1ccccc1
InChIInChI=1S/C13H19NO.2C2H6/c1-3-13(9-11(2)15)14-10-12-7-5-4-6-8-12;2*1-2/h4-8,13-14H,3,9-10H2,1-2H3;2*1-2H3
InChIKeyJQSUUXMQZCFRRJ-UHFFFAOYSA-N
MW265.44 g/mol
LogP4.59
Rot. Bonds6

About 4-(benzylamino)hexan-2-one;ethane

4-(benzylamino)hexan-2-one;ethane (PubChem CID 143219949) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 4-(benzylamino)hexan-2-one;ethane.

Molecular Properties

Compound Name4-(benzylamino)hexan-2-one;ethane
PubChem CID143219949
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name4-(benzylamino)hexan-2-one;ethane
SMILESCC.CC.CCC(CC(C)=O)NCc1ccccc1
InChIInChI=1S/C13H19NO.2C2H6/c1-3-13(9-11(2)15)14-10-12-7-5-4-6-8-12;2*1-2/h4-8,13-14H,3,9-10H2,1-2H3;2*1-2H3
InChIKeyJQSUUXMQZCFRRJ-UHFFFAOYSA-N
XLogP4.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(pentan-3-ylamino)methyl]benzoic acid
CID 62216407
(2S)-N-benzyl-1-methoxybutan-2-amine
CID 95366266
(2S)-2-(benzylamino)butanamide
CID 131998527
(2R)-2-[(4-phenylphenyl)methylamino]butan-1-ol
CID 834361
4-(methylamino)-6-phenylhexan-2-one
CID 10420495
5-(benzylamino)hexan-3-one
CID 10998159
diethyl (2S)-2-(benzylamino)butanedioate
CID 124630136
N-(1-phenylbutan-2-yl)acetamide
CID 2826983
N-[(2R)-1-phenylbutan-2-yl]acetamide
CID 778652
(3S,4R)-3-(benzylamino)-4-methoxyhexan-2-one
CID 95048845
3-[[4-(trifluoromethoxy)phenyl]methylamino]pentanoic acid
CID 134162198
4-(benzylamino)hexan-3-ol
CID 123502120

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)hexan-2-one;ethane?
The IUPAC name of 4-(benzylamino)hexan-2-one;ethane (CID 143219949) is 4-(benzylamino)hexan-2-one;ethane.
What is the SMILES notation for 4-(benzylamino)hexan-2-one;ethane?
The canonical SMILES for 4-(benzylamino)hexan-2-one;ethane is CC.CC.CCC(CC(C)=O)NCc1ccccc1.
What is the InChIKey of 4-(benzylamino)hexan-2-one;ethane?
The InChIKey is JQSUUXMQZCFRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO.2C2H6/c1-3-13(9-11(2)15)14-10-12-7-5-4-6-8-12;2*1-2/h4-8,13-14H,3,9-10H2,1-2H3;2*1-2H3.
What are the key properties of 4-(benzylamino)hexan-2-one;ethane?
4-(benzylamino)hexan-2-one;ethane has a molecular weight of 265.44 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)hexan-2-one;ethane is sourced from PubChem (CID 143219949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).