2-[[1-(3-bromophenyl)-2-methylpropyl]amino]hept-1-ene-3,5-dione

C17H22BrNO2 — CID 70575002

IUPAC2-[[1-(3-bromophenyl)-2-methylpropyl]amino]hept-1-ene-3,5-dione
SMILESC=C(NC(c1cccc(Br)c1)C(C)C)C(=O)CC(=O)CC
InChIInChI=1S/C17H22BrNO2/c1-5-15(20)10-16(21)12(4)19-17(11(2)3)13-7-6-8-14(18)9-13/h6-9,11,17,19H,4-5,10H2,1-3H3
InChIKeyIGBWEBVAAROQPO-UHFFFAOYSA-N
MW352.27 g/mol
LogP4.19
Rot. Bonds8

About 2-[[1-(3-bromophenyl)-2-methylpropyl]amino]hept-1-ene-3,5-dione

2-[[1-(3-bromophenyl)-2-methylpropyl]amino]hept-1-ene-3,5-dione (PubChem CID 70575002) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 2-[[1-(3-bromophenyl)-2-methylpropyl]amino]hept-1-ene-3,5-dione.

Molecular Properties

Compound Name2-[[1-(3-bromophenyl)-2-methylpropyl]amino]hept-1-ene-3,5-dione
PubChem CID70575002
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name2-[[1-(3-bromophenyl)-2-methylpropyl]amino]hept-1-ene-3,5-dione
SMILESC=C(NC(c1cccc(Br)c1)C(C)C)C(=O)CC(=O)CC
InChIInChI=1S/C17H22BrNO2/c1-5-15(20)10-16(21)12(4)19-17(11(2)3)13-7-6-8-14(18)9-13/h6-9,11,17,19H,4-5,10H2,1-3H3
InChIKeyIGBWEBVAAROQPO-UHFFFAOYSA-N
XLogP4.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)-N-ethyl-2-methylpropan-1-amine
CID 60819212
2-(3-bromophenyl)-2-(propanoylamino)acetic acid
CID 82094115
2-(3-bromophenyl)-3-methylbutanoic acid
CID 23317028
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
2-[1-(3-bromophenyl)propylamino]-3-methylbutanamide
CID 106344282
(2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide
CID 79025388
2-(3-bromophenyl)pentan-3-ol
CID 79298699
2-(3-bromophenyl)butanal
CID 83839920
(2S)-2-amino-N-[2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide
CID 82964432
1-(3-bromophenyl)-3-methylidenepentan-1-ol
CID 66044340
N-[(1R)-1-(3-bromophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 81376466
N-[1-(3-bromophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 60842363

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromophenyl)-2-methylpropyl]amino]hept-1-ene-3,5-dione?
The IUPAC name of 2-[[1-(3-bromophenyl)-2-methylpropyl]amino]hept-1-ene-3,5-dione (CID 70575002) is 2-[[1-(3-bromophenyl)-2-methylpropyl]amino]hept-1-ene-3,5-dione.
What is the SMILES notation for 2-[[1-(3-bromophenyl)-2-methylpropyl]amino]hept-1-ene-3,5-dione?
The canonical SMILES for 2-[[1-(3-bromophenyl)-2-methylpropyl]amino]hept-1-ene-3,5-dione is C=C(NC(c1cccc(Br)c1)C(C)C)C(=O)CC(=O)CC.
What is the InChIKey of 2-[[1-(3-bromophenyl)-2-methylpropyl]amino]hept-1-ene-3,5-dione?
The InChIKey is IGBWEBVAAROQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-5-15(20)10-16(21)12(4)19-17(11(2)3)13-7-6-8-14(18)9-13/h6-9,11,17,19H,4-5,10H2,1-3H3.
What are the key properties of 2-[[1-(3-bromophenyl)-2-methylpropyl]amino]hept-1-ene-3,5-dione?
2-[[1-(3-bromophenyl)-2-methylpropyl]amino]hept-1-ene-3,5-dione has a molecular weight of 352.27 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-bromophenyl)-2-methylpropyl]amino]hept-1-ene-3,5-dione is sourced from PubChem (CID 70575002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).