1-[5-(aminomethyl)-2-pyridinyl]-3,3-dimethylbutan-1-one;2-bromo-5-ethylpyridine;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-ol;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-one

About 1-[5-(aminomethyl)-2-pyridinyl]-3,3-dimethylbutan-1-one;2-bromo-5-ethylpyridine;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-ol;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-one

1-[5-(aminomethyl)-2-pyridinyl]-3,3-dimethylbutan-1-one;2-bromo-5-ethylpyridine;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-ol;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-one (PubChem CID 161412407) has the molecular formula C45H66BrN5O3 and a molecular weight of 804.96 g/mol. Its IUPAC name is 1-[5-(aminomethyl)-2-pyridinyl]-3,3-dimethylbutan-1-one;2-bromo-5-ethylpyridine;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-ol;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name	1-[5-(aminomethyl)-2-pyridinyl]-3,3-dimethylbutan-1-one;2-bromo-5-ethylpyridine;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-ol;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-one
PubChem CID	161412407
Molecular Formula	C45H66BrN5O3
Molecular Weight	804.96 g/mol
Exact Mass	803.43
IUPAC Name	1-[5-(aminomethyl)-2-pyridinyl]-3,3-dimethylbutan-1-one;2-bromo-5-ethylpyridine;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-ol;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-one
SMILES	CC(C)(C)CC(=O)c1ccc(CN)cn1.CCc1ccc(Br)nc1.CCc1ccc(C(=O)CC(C)(C)C)nc1.CCc1ccc(C(O)CC(C)(C)C)nc1
InChI	InChI=1S/C13H21NO.C13H19NO.C12H18N2O.C7H8BrN/c2*1-5-10-6-7-11(14-9-10)12(15)8-13(2,3)4;1-12(2,3)6-11(15)10-5-4-9(7-13)8-14-10;1-2-6-3-4-7(8)9-5-6/h6-7,9,12,15H,5,8H2,1-4H3;6-7,9H,5,8H2,1-4H3;4-5,8H,6-7,13H2,1-3H3;3-5H,2H2,1H3
InChIKey	VVQMYKCBYHTCRX-UHFFFAOYSA-N
XLogP	10.94
TPSA	131.95 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.96
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)-2-pyridinyl]-3,3-dimethylbutan-1-one;2-bromo-5-ethylpyridine;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-ol;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-one?

The IUPAC name of 1-[5-(aminomethyl)-2-pyridinyl]-3,3-dimethylbutan-1-one;2-bromo-5-ethylpyridine;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-ol;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-one (CID 161412407) is 1-[5-(aminomethyl)-2-pyridinyl]-3,3-dimethylbutan-1-one;2-bromo-5-ethylpyridine;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-ol;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-one.

What is the SMILES notation for 1-[5-(aminomethyl)-2-pyridinyl]-3,3-dimethylbutan-1-one;2-bromo-5-ethylpyridine;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-ol;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-one?

The canonical SMILES for 1-[5-(aminomethyl)-2-pyridinyl]-3,3-dimethylbutan-1-one;2-bromo-5-ethylpyridine;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-ol;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)c1ccc(CN)cn1.CCc1ccc(Br)nc1.CCc1ccc(C(=O)CC(C)(C)C)nc1.CCc1ccc(C(O)CC(C)(C)C)nc1.

What is the InChIKey of 1-[5-(aminomethyl)-2-pyridinyl]-3,3-dimethylbutan-1-one;2-bromo-5-ethylpyridine;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-ol;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-one?

The InChIKey is VVQMYKCBYHTCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO.C13H19NO.C12H18N2O.C7H8BrN/c2*1-5-10-6-7-11(14-9-10)12(15)8-13(2,3)4;1-12(2,3)6-11(15)10-5-4-9(7-13)8-14-10;1-2-6-3-4-7(8)9-5-6/h6-7,9,12,15H,5,8H2,1-4H3;6-7,9H,5,8H2,1-4H3;4-5,8H,6-7,13H2,1-3H3;3-5H,2H2,1H3.

What are the key properties of 1-[5-(aminomethyl)-2-pyridinyl]-3,3-dimethylbutan-1-one;2-bromo-5-ethylpyridine;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-ol;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-one?

1-[5-(aminomethyl)-2-pyridinyl]-3,3-dimethylbutan-1-one;2-bromo-5-ethylpyridine;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-ol;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-one has a molecular weight of 804.96 g/mol, XLogP of 10.94, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(aminomethyl)-2-pyridinyl]-3,3-dimethylbutan-1-one;2-bromo-5-ethylpyridine;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-ol;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 161412407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).