(E,3R,4S)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-ol

C18H29NO — CID 92970899

IUPAC(E,3R,4S)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-ol
SMILESCCCCC[C@@H](CN(C)C)[C@H](O)/C=C/c1ccccc1
InChIInChI=1S/C18H29NO/c1-4-5-7-12-17(15-19(2)3)18(20)14-13-16-10-8-6-9-11-16/h6,8-11,13-14,17-18,20H,4-5,7,12,15H2,1-3H3/b14-13+/t17-,18+/m0/s1
InChIKeyDEETXEARXAKUHP-DPYIKZRWSA-N
MW275.44 g/mol
LogP3.82
Rot. Bonds9

About (E,3R,4S)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-ol

(E,3R,4S)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-ol (PubChem CID 92970899) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is (E,3R,4S)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-ol.

Molecular Properties

Compound Name(E,3R,4S)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-ol
PubChem CID92970899
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name(E,3R,4S)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-ol
SMILESCCCCC[C@@H](CN(C)C)[C@H](O)/C=C/c1ccccc1
InChIInChI=1S/C18H29NO/c1-4-5-7-12-17(15-19(2)3)18(20)14-13-16-10-8-6-9-11-16/h6,8-11,13-14,17-18,20H,4-5,7,12,15H2,1-3H3/b14-13+/t17-,18+/m0/s1
InChIKeyDEETXEARXAKUHP-DPYIKZRWSA-N
XLogP3.82
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z,3R,4R)-1-(2-chlorophenyl)-4-[(dimethylamino)methyl]non-1-en-3-ol
CID 98523239
2-[(E)-1-hydroxy-3-phenylprop-2-enyl]octanoic acid
CID 146374482
(E)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-one;hydrochloride
CID 6440190
(E)-4-[(dimethylamino)methyl]-1-phenyloct-1-en-3-one;hydrochloride
CID 6515068
[(E)-3-methylhept-1-enyl]benzene
CID 12949923
(E)-2-methyl-5-phenylpent-4-ene-1,3-diol
CID 89050087
[(Z)-3-butan-2-ylnon-1-enyl]benzene
CID 143094188
(E)-4-chloro-3-hydroxy-1-phenylnon-1-en-5-one
CID 11242590
[(Z,3R)-1-phenyloct-1-en-3-yl] formate
CID 124646763
2-methylidene-3-(2-phenylethenyl)heptanoic acid
CID 54501886
(E,3S)-1-phenylpent-1-en-3-ol
CID 10654561
pentan-1-ol;(E)-stilbene
CID 172553874

Frequently Asked Questions

What is the IUPAC name of (E,3R,4S)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-ol?
The IUPAC name of (E,3R,4S)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-ol (CID 92970899) is (E,3R,4S)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-ol.
What is the SMILES notation for (E,3R,4S)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-ol?
The canonical SMILES for (E,3R,4S)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-ol is CCCCC[C@@H](CN(C)C)[C@H](O)/C=C/c1ccccc1.
What is the InChIKey of (E,3R,4S)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-ol?
The InChIKey is DEETXEARXAKUHP-DPYIKZRWSA-N. The full InChI is InChI=1S/C18H29NO/c1-4-5-7-12-17(15-19(2)3)18(20)14-13-16-10-8-6-9-11-16/h6,8-11,13-14,17-18,20H,4-5,7,12,15H2,1-3H3/b14-13+/t17-,18+/m0/s1.
What are the key properties of (E,3R,4S)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-ol?
(E,3R,4S)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-ol has a molecular weight of 275.44 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4S)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-ol is sourced from PubChem (CID 92970899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).