5-(2-aminopropan-2-yl)-4-ethylpentadec-1-en-3-one;hydrobromide

C20H40BrNO — CID 175055341

IUPAC5-(2-aminopropan-2-yl)-4-ethylpentadec-1-en-3-one;hydrobromide
SMILESBr.C=CC(=O)C(CC)C(CCCCCCCCCC)C(C)(C)N
InChIInChI=1S/C20H39NO.BrH/c1-6-9-10-11-12-13-14-15-16-18(20(4,5)21)17(7-2)19(22)8-3;/h8,17-18H,3,6-7,9-16,21H2,1-2,4-5H3;1H
InChIKeySWISLGPDHRRQIW-UHFFFAOYSA-N
MW390.45 g/mol
LogP6.23
Rot. Bonds14

About 5-(2-aminopropan-2-yl)-4-ethylpentadec-1-en-3-one;hydrobromide

5-(2-aminopropan-2-yl)-4-ethylpentadec-1-en-3-one;hydrobromide (PubChem CID 175055341) has the molecular formula C20H40BrNO and a molecular weight of 390.45 g/mol. Its IUPAC name is 5-(2-aminopropan-2-yl)-4-ethylpentadec-1-en-3-one;hydrobromide.

Molecular Properties

Compound Name5-(2-aminopropan-2-yl)-4-ethylpentadec-1-en-3-one;hydrobromide
PubChem CID175055341
Molecular FormulaC20H40BrNO
Molecular Weight390.45 g/mol
Exact Mass389.23
IUPAC Name5-(2-aminopropan-2-yl)-4-ethylpentadec-1-en-3-one;hydrobromide
SMILESBr.C=CC(=O)C(CC)C(CCCCCCCCCC)C(C)(C)N
InChIInChI=1S/C20H39NO.BrH/c1-6-9-10-11-12-13-14-15-16-18(20(4,5)21)17(7-2)19(22)8-3;/h8,17-18H,3,6-7,9-16,21H2,1-2,4-5H3;1H
InChIKeySWISLGPDHRRQIW-UHFFFAOYSA-N
XLogP6.23
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.45
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-[4-(2-aminopropan-2-yl)decan-3-yl]prop-2-enamide;hydroiodide
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4-aminotridec-1-en-3-one
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3-(2-aminopropan-2-yl)nonan-2-ol
CID 87504447
3-(2-aminopropan-2-yl)tridecan-2-ol;hydrochloride
CID 175072736
4-methylnon-1-en-3-one
CID 24974485
4-(3-oxoundec-1-en-4-yloxy)undec-1-en-3-one
CID 140975481
7-amino-2-prop-2-enoyldodecanoic acid
CID 175183655
3-ethyl-2-methylnonadecan-2-amine;hydrobromide
CID 173248519
4,4-diamino-5-butylocta-1,7-diene-3,6-dione
CID 23358639
bis(prop-2-enyl) 2-heptylpropanedioate
CID 21304231

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopropan-2-yl)-4-ethylpentadec-1-en-3-one;hydrobromide?
The IUPAC name of 5-(2-aminopropan-2-yl)-4-ethylpentadec-1-en-3-one;hydrobromide (CID 175055341) is 5-(2-aminopropan-2-yl)-4-ethylpentadec-1-en-3-one;hydrobromide.
What is the SMILES notation for 5-(2-aminopropan-2-yl)-4-ethylpentadec-1-en-3-one;hydrobromide?
The canonical SMILES for 5-(2-aminopropan-2-yl)-4-ethylpentadec-1-en-3-one;hydrobromide is Br.C=CC(=O)C(CC)C(CCCCCCCCCC)C(C)(C)N.
What is the InChIKey of 5-(2-aminopropan-2-yl)-4-ethylpentadec-1-en-3-one;hydrobromide?
The InChIKey is SWISLGPDHRRQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO.BrH/c1-6-9-10-11-12-13-14-15-16-18(20(4,5)21)17(7-2)19(22)8-3;/h8,17-18H,3,6-7,9-16,21H2,1-2,4-5H3;1H.
What are the key properties of 5-(2-aminopropan-2-yl)-4-ethylpentadec-1-en-3-one;hydrobromide?
5-(2-aminopropan-2-yl)-4-ethylpentadec-1-en-3-one;hydrobromide has a molecular weight of 390.45 g/mol, XLogP of 6.23, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopropan-2-yl)-4-ethylpentadec-1-en-3-one;hydrobromide is sourced from PubChem (CID 175055341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).