(E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid;2-phenylethanamine

C16H24ClNO2 — CID 88545061

IUPAC(E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid;2-phenylethanamine
SMILESCC(C)C(C/C=C/Cl)C(=O)O.NCCc1ccccc1
InChIInChI=1S/C8H13ClO2.C8H11N/c1-6(2)7(8(10)11)4-3-5-9;9-7-6-8-4-2-1-3-5-8/h3,5-7H,4H2,1-2H3,(H,10,11);1-5H,6-7,9H2/b5-3+;
InChIKeyJHXVAHMBBMJOEH-WGCWOXMQSA-N
MW297.83 g/mol
LogP3.67
Rot. Bonds6

About (E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid;2-phenylethanamine

(E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid;2-phenylethanamine (PubChem CID 88545061) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is (E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid;2-phenylethanamine.

Molecular Properties

Compound Name(E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid;2-phenylethanamine
PubChem CID88545061
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Name(E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid;2-phenylethanamine
SMILESCC(C)C(C/C=C/Cl)C(=O)O.NCCc1ccccc1
InChIInChI=1S/C8H13ClO2.C8H11N/c1-6(2)7(8(10)11)4-3-5-9;9-7-6-8-4-2-1-3-5-8/h3,5-7H,4H2,1-2H3,(H,10,11);1-5H,6-7,9H2/b5-3+;
InChIKeyJHXVAHMBBMJOEH-WGCWOXMQSA-N
XLogP3.67
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid
CID 11513844
(E,3S)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E,2R)-5-chloro-2-propan-2-ylpent-4-enoic acid
CID 161098058
(Z)-5-[benzyl(dimethyl)silyl]-2-propan-2-ylpent-4-enoic acid
CID 177443047
(E,2S)-6-phenylmethoxy-2-propan-2-ylhex-4-enoic acid
CID 54578512
formic acid;2-phenylethanamine
CID 174535099
7-phenyl-2-propan-2-ylheptanoic acid
CID 15660880
3-methylbut-2-enoyl chloride;2-phenylethanamine
CID 158406537
(2R)-2-tert-butyl-3-(2-phenylethyl)butanedioic acid
CID 70166534
azane;2-phenylethanamine
CID 23506485
hydroxy(oxo)phosphanium;2-phenylethanamine
CID 173363711
2-[4-(2-phenylethyl)phenyl]ethanamine
CID 15036636
(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
CID 69474114

Frequently Asked Questions

What is the IUPAC name of (E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid;2-phenylethanamine?
The IUPAC name of (E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid;2-phenylethanamine (CID 88545061) is (E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid;2-phenylethanamine.
What is the SMILES notation for (E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid;2-phenylethanamine?
The canonical SMILES for (E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid;2-phenylethanamine is CC(C)C(C/C=C/Cl)C(=O)O.NCCc1ccccc1.
What is the InChIKey of (E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid;2-phenylethanamine?
The InChIKey is JHXVAHMBBMJOEH-WGCWOXMQSA-N. The full InChI is InChI=1S/C8H13ClO2.C8H11N/c1-6(2)7(8(10)11)4-3-5-9;9-7-6-8-4-2-1-3-5-8/h3,5-7H,4H2,1-2H3,(H,10,11);1-5H,6-7,9H2/b5-3+;.
What are the key properties of (E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid;2-phenylethanamine?
(E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid;2-phenylethanamine has a molecular weight of 297.83 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid;2-phenylethanamine is sourced from PubChem (CID 88545061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).