2,2-dichloro-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]-1-phenylethanone

C18H21Cl2NO — CID 173282264

IUPAC2,2-dichloro-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]-1-phenylethanone
SMILESCN(CC=CC#CC(C)(C)C)C(Cl)(Cl)C(=O)c1ccccc1
InChIInChI=1S/C18H21Cl2NO/c1-17(2,3)13-9-6-10-14-21(4)18(19,20)16(22)15-11-7-5-8-12-15/h5-8,10-12H,14H2,1-4H3
InChIKeyYXBRMWBDLBJWMJ-UHFFFAOYSA-N
MW338.28 g/mol
LogP4.54
Rot. Bonds5

About 2,2-dichloro-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]-1-phenylethanone

2,2-dichloro-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]-1-phenylethanone (PubChem CID 173282264) has the molecular formula C18H21Cl2NO and a molecular weight of 338.28 g/mol. Its IUPAC name is 2,2-dichloro-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]-1-phenylethanone.

Molecular Properties

Compound Name2,2-dichloro-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]-1-phenylethanone
PubChem CID173282264
Molecular FormulaC18H21Cl2NO
Molecular Weight338.28 g/mol
Exact Mass337.10
IUPAC Name2,2-dichloro-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]-1-phenylethanone
SMILESCN(CC=CC#CC(C)(C)C)C(Cl)(Cl)C(=O)c1ccccc1
InChIInChI=1S/C18H21Cl2NO/c1-17(2,3)13-9-6-10-14-21(4)18(19,20)16(22)15-11-7-5-8-12-15/h5-8,10-12H,14H2,1-4H3
InChIKeyYXBRMWBDLBJWMJ-UHFFFAOYSA-N
XLogP4.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone
CID 15552365
2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone;(E)-N,6,6-trimethyl-N-(2-phenylprop-2-enyl)hept-2-en-4-yn-1-amine
CID 161365170
6,6-dimethylhept-2-en-4-ynyl(naphthalen-1-ylmethyl)carbamic acid
CID 91023109
(Z)-but-2-enedioic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
CID 170161523
N-[2-(2-methoxyphenyl)prop-2-enyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 73430353
methyl 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]benzoate
CID 86747787
N,6,6-trimethyl-N-[(2-prop-1-en-2-ylphenyl)methyl]hept-2-en-4-yn-1-amine;hydrochloride
CID 73447806
ethyl 4-[3-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]prop-1-en-2-yl]benzoate
CID 18333860
4-[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]but-2-enoic acid
CID 57030543
(Z)-N,6,6-trimethyl-N-[(3-phenoxyphenyl)methyl]hept-2-en-4-yn-1-amine
CID 86755956
(E)-7-[ethyl(naphthalen-1-yl)amino]-2,2-dimethylhept-5-en-3-ynoic acid
CID 87605436
3-(dimethylamino)-2-hydroxy-2-methyl-1-phenylpropan-1-one
CID 20547331

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]-1-phenylethanone?
The IUPAC name of 2,2-dichloro-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]-1-phenylethanone (CID 173282264) is 2,2-dichloro-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]-1-phenylethanone.
What is the SMILES notation for 2,2-dichloro-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]-1-phenylethanone?
The canonical SMILES for 2,2-dichloro-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]-1-phenylethanone is CN(CC=CC#CC(C)(C)C)C(Cl)(Cl)C(=O)c1ccccc1.
What is the InChIKey of 2,2-dichloro-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]-1-phenylethanone?
The InChIKey is YXBRMWBDLBJWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NO/c1-17(2,3)13-9-6-10-14-21(4)18(19,20)16(22)15-11-7-5-8-12-15/h5-8,10-12H,14H2,1-4H3.
What are the key properties of 2,2-dichloro-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]-1-phenylethanone?
2,2-dichloro-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]-1-phenylethanone has a molecular weight of 338.28 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]-1-phenylethanone is sourced from PubChem (CID 173282264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).