3-chloro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one

C12H21ClN2O — CID 79174324

IUPAC3-chloro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
SMILESCC(CCl)C(=O)N1CCC2CCC(C1)N2C
InChIInChI=1S/C12H21ClN2O/c1-9(7-13)12(16)15-6-5-10-3-4-11(8-15)14(10)2/h9-11H,3-8H2,1-2H3
InChIKeyKUTCQNQVZAMKQX-UHFFFAOYSA-N
MW244.77 g/mol
LogP1.56
Rot. Bonds2

About 3-chloro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one

3-chloro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one (PubChem CID 79174324) has the molecular formula C12H21ClN2O and a molecular weight of 244.77 g/mol. Its IUPAC name is 3-chloro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
PubChem CID79174324
Molecular FormulaC12H21ClN2O
Molecular Weight244.77 g/mol
Exact Mass244.13
IUPAC Name3-chloro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
SMILESCC(CCl)C(=O)N1CCC2CCC(C1)N2C
InChIInChI=1S/C12H21ClN2O/c1-9(7-13)12(16)15-6-5-10-3-4-11(8-15)14(10)2/h9-11H,3-8H2,1-2H3
InChIKeyKUTCQNQVZAMKQX-UHFFFAOYSA-N
XLogP1.56
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.77
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79170601
propan-2-yl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 116656597
N,N,9-trimethyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 115667112
3-chloro-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one
CID 63609559
9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 79116776
2-amino-3-methoxy-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 81101479
9-methyl-N-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 115667395
2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)prop-2-en-1-one
CID 131002516
3,3-dimethyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanoic acid
CID 116537295
2-[methyl-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]acetic acid
CID 79170563
2-amino-4-methoxy-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one
CID 79170242
N'-hydroxy-3-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanimidamide
CID 79170206

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
The IUPAC name of 3-chloro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one (CID 79174324) is 3-chloro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one.
What is the SMILES notation for 3-chloro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
The canonical SMILES for 3-chloro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one is CC(CCl)C(=O)N1CCC2CCC(C1)N2C.
What is the InChIKey of 3-chloro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
The InChIKey is KUTCQNQVZAMKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O/c1-9(7-13)12(16)15-6-5-10-3-4-11(8-15)14(10)2/h9-11H,3-8H2,1-2H3.
What are the key properties of 3-chloro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
3-chloro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one has a molecular weight of 244.77 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one is sourced from PubChem (CID 79174324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).