4-amino-1-[3-(aminomethyl)phenyl]-5-methylhexan-3-one

C14H22N2O — CID 160914194

IUPAC4-amino-1-[3-(aminomethyl)phenyl]-5-methylhexan-3-one
SMILESCC(C)C(N)C(=O)CCc1cccc(CN)c1
InChIInChI=1S/C14H22N2O/c1-10(2)14(16)13(17)7-6-11-4-3-5-12(8-11)9-15/h3-5,8,10,14H,6-7,9,15-16H2,1-2H3
InChIKeySRENHFXIHUDCNK-UHFFFAOYSA-N
MW234.34 g/mol
LogP1.63
Rot. Bonds6

About 4-amino-1-[3-(aminomethyl)phenyl]-5-methylhexan-3-one

4-amino-1-[3-(aminomethyl)phenyl]-5-methylhexan-3-one (PubChem CID 160914194) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-amino-1-[3-(aminomethyl)phenyl]-5-methylhexan-3-one.

Molecular Properties

Compound Name4-amino-1-[3-(aminomethyl)phenyl]-5-methylhexan-3-one
PubChem CID160914194
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name4-amino-1-[3-(aminomethyl)phenyl]-5-methylhexan-3-one
SMILESCC(C)C(N)C(=O)CCc1cccc(CN)c1
InChIInChI=1S/C14H22N2O/c1-10(2)14(16)13(17)7-6-11-4-3-5-12(8-11)9-15/h3-5,8,10,14H,6-7,9,15-16H2,1-2H3
InChIKeySRENHFXIHUDCNK-UHFFFAOYSA-N
XLogP1.63
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-amino-5-methyl-1-phenylhexan-3-one;hydrochloride
CID 54757376
2-amino-5-[3-(aminomethyl)phenyl]pentanamide
CID 174561591
3-amino-1-(3-chlorophenyl)-4-methylpentan-2-one
CID 116548985
(4S)-4-amino-1-(5-tert-butyl-3-pyridinyl)-5-methylhexan-3-one
CID 162143785
[3-(3-iminobutyl)phenyl]methanamine
CID 157053847
1-(3-bromophenyl)-4-methylpentan-3-one
CID 43175847
[3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]methanamine
CID 107766927
2-[3-(aminomethyl)phenyl]ethanamine
CID 67482147
4-methyl-1-[3-(2-methylpropanoyl)phenyl]pentan-3-one
CID 155282723
[3-(aminomethyl)phenyl]methanamine;azane
CID 175725248
[3-(3-ethenyl-5-methylhexa-3,5-dienyl)phenyl]methanamine
CID 90978816
(2R)-2-amino-3-methyl-N-[2-(3-methylphenyl)ethyl]butanamide
CID 79013185

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3-(aminomethyl)phenyl]-5-methylhexan-3-one?
The IUPAC name of 4-amino-1-[3-(aminomethyl)phenyl]-5-methylhexan-3-one (CID 160914194) is 4-amino-1-[3-(aminomethyl)phenyl]-5-methylhexan-3-one.
What is the SMILES notation for 4-amino-1-[3-(aminomethyl)phenyl]-5-methylhexan-3-one?
The canonical SMILES for 4-amino-1-[3-(aminomethyl)phenyl]-5-methylhexan-3-one is CC(C)C(N)C(=O)CCc1cccc(CN)c1.
What is the InChIKey of 4-amino-1-[3-(aminomethyl)phenyl]-5-methylhexan-3-one?
The InChIKey is SRENHFXIHUDCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-10(2)14(16)13(17)7-6-11-4-3-5-12(8-11)9-15/h3-5,8,10,14H,6-7,9,15-16H2,1-2H3.
What are the key properties of 4-amino-1-[3-(aminomethyl)phenyl]-5-methylhexan-3-one?
4-amino-1-[3-(aminomethyl)phenyl]-5-methylhexan-3-one has a molecular weight of 234.34 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[3-(aminomethyl)phenyl]-5-methylhexan-3-one is sourced from PubChem (CID 160914194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).