(Z)-3-(butylamino)-6-hydroxy-1-phenylhept-2-en-1-one

C17H25NO2 — CID 10446105

IUPAC(Z)-3-(butylamino)-6-hydroxy-1-phenylhept-2-en-1-one
SMILESCCCCN/C(=C\C(=O)c1ccccc1)CCC(C)O
InChIInChI=1S/C17H25NO2/c1-3-4-12-18-16(11-10-14(2)19)13-17(20)15-8-6-5-7-9-15/h5-9,13-14,18-19H,3-4,10-12H2,1-2H3/b16-13-
InChIKeyHHUNTCZFZFPRBM-SSZFMOIBSA-N
MW275.39 g/mol
LogP3.30
Rot. Bonds9

About (Z)-3-(butylamino)-6-hydroxy-1-phenylhept-2-en-1-one

(Z)-3-(butylamino)-6-hydroxy-1-phenylhept-2-en-1-one (PubChem CID 10446105) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (Z)-3-(butylamino)-6-hydroxy-1-phenylhept-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(butylamino)-6-hydroxy-1-phenylhept-2-en-1-one
PubChem CID10446105
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(Z)-3-(butylamino)-6-hydroxy-1-phenylhept-2-en-1-one
SMILESCCCCN/C(=C\C(=O)c1ccccc1)CCC(C)O
InChIInChI=1S/C17H25NO2/c1-3-4-12-18-16(11-10-14(2)19)13-17(20)15-8-6-5-7-9-15/h5-9,13-14,18-19H,3-4,10-12H2,1-2H3/b16-13-
InChIKeyHHUNTCZFZFPRBM-SSZFMOIBSA-N
XLogP3.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-Hydroxypropylamino)-1,4-naphthoquinone
CID 604283
(2E)-4,4,4-trifluoro-3-[(2-hydroxyethyl)amino]-1-phenylbut-2-en-1-one
CID 5389158
1-Butanone, 4-((2-hydroxyethyl)amino)-1-phenyl-
CID 3077173
2-[(4-Hydroxybutyl)amino]naphthoquinone
CID 70680803
2-(2-Hydroxybutylamino)naphthalene-1,4-dione
CID 156009501
1-Butanone, 4-((2-hydroxypropyl)amino)-1-phenyl-
CID 3072329
3-[(2-Hydroxyethyl)amino]-1-phenylpropan-1-one
CID 2049069
2-(2-Hydroxyethylamino)-3-(2-methyl-propenyl)-[1,4]naphthoquinone
CID 155803364
2-(3-Hydroxy-propylamino)-3-(3-methyl-2-butenyl)-[1,4]naphthoquinone
CID 155803405
2-(3-Hydroxybutylamino)naphthalene-1,4-dione
CID 156013084
2-[(4-Hydroxy-3-methylbutyl)amino]naphthalene-1,4-dione
CID 156021969
(Z)-1-phenyl-3-(propan-2-ylamino)but-2-en-1-one
CID 10932554

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(butylamino)-6-hydroxy-1-phenylhept-2-en-1-one?
The IUPAC name of (Z)-3-(butylamino)-6-hydroxy-1-phenylhept-2-en-1-one (CID 10446105) is (Z)-3-(butylamino)-6-hydroxy-1-phenylhept-2-en-1-one.
What is the SMILES notation for (Z)-3-(butylamino)-6-hydroxy-1-phenylhept-2-en-1-one?
The canonical SMILES for (Z)-3-(butylamino)-6-hydroxy-1-phenylhept-2-en-1-one is CCCCN/C(=C\C(=O)c1ccccc1)CCC(C)O.
What is the InChIKey of (Z)-3-(butylamino)-6-hydroxy-1-phenylhept-2-en-1-one?
The InChIKey is HHUNTCZFZFPRBM-SSZFMOIBSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-4-12-18-16(11-10-14(2)19)13-17(20)15-8-6-5-7-9-15/h5-9,13-14,18-19H,3-4,10-12H2,1-2H3/b16-13-.
What are the key properties of (Z)-3-(butylamino)-6-hydroxy-1-phenylhept-2-en-1-one?
(Z)-3-(butylamino)-6-hydroxy-1-phenylhept-2-en-1-one has a molecular weight of 275.39 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(butylamino)-6-hydroxy-1-phenylhept-2-en-1-one is sourced from PubChem (CID 10446105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).