2-bromo-4-(dipropylamino)cyclohexan-1-one

C12H22BrNO — CID 70449714

IUPAC2-bromo-4-(dipropylamino)cyclohexan-1-one
SMILESCCCN(CCC)C1CCC(=O)C(Br)C1
InChIInChI=1S/C12H22BrNO/c1-3-7-14(8-4-2)10-5-6-12(15)11(13)9-10/h10-11H,3-9H2,1-2H3
InChIKeyGNFOFAYZDCQALY-UHFFFAOYSA-N
MW276.22 g/mol
LogP2.99
Rot. Bonds5

About 2-bromo-4-(dipropylamino)cyclohexan-1-one

2-bromo-4-(dipropylamino)cyclohexan-1-one (PubChem CID 70449714) has the molecular formula C12H22BrNO and a molecular weight of 276.22 g/mol. Its IUPAC name is 2-bromo-4-(dipropylamino)cyclohexan-1-one.

Molecular Properties

Compound Name2-bromo-4-(dipropylamino)cyclohexan-1-one
PubChem CID70449714
Molecular FormulaC12H22BrNO
Molecular Weight276.22 g/mol
Exact Mass275.09
IUPAC Name2-bromo-4-(dipropylamino)cyclohexan-1-one
SMILESCCCN(CCC)C1CCC(=O)C(Br)C1
InChIInChI=1S/C12H22BrNO/c1-3-7-14(8-4-2)10-5-6-12(15)11(13)9-10/h10-11H,3-9H2,1-2H3
InChIKeyGNFOFAYZDCQALY-UHFFFAOYSA-N
XLogP2.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 52.99
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

2-bromo-4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]cyclohexan-1-one
CID 154726240
6-(dipropylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;hydrochloride
CID 70068540
2-(dipropylamino)cyclopentan-1-one
CID 43794618
3-[ethyl(propyl)amino]cyclopentan-1-one
CID 79642682
2-[2-[cyclopropyl(propyl)amino]ethyl]cyclopentan-1-one
CID 79568800
(4aR,7R)-7-(dipropylamino)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
CID 129391048
(Z)-but-2-enedioic acid;6-(dipropylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 70068193
4-amino-2-bromocyclohexan-1-one
CID 25005734
3-(dibutylamino)cyclopentan-1-one
CID 79644207
2-[cyclopropyl(propyl)amino]cyclopentan-1-one
CID 43795493
N,N-dipropylcyclodecanamine
CID 139723962
2-[2-(dipropylamino)ethyl]cyclobutan-1-one
CID 165449053

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(dipropylamino)cyclohexan-1-one?
The IUPAC name of 2-bromo-4-(dipropylamino)cyclohexan-1-one (CID 70449714) is 2-bromo-4-(dipropylamino)cyclohexan-1-one.
What is the SMILES notation for 2-bromo-4-(dipropylamino)cyclohexan-1-one?
The canonical SMILES for 2-bromo-4-(dipropylamino)cyclohexan-1-one is CCCN(CCC)C1CCC(=O)C(Br)C1.
What is the InChIKey of 2-bromo-4-(dipropylamino)cyclohexan-1-one?
The InChIKey is GNFOFAYZDCQALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO/c1-3-7-14(8-4-2)10-5-6-12(15)11(13)9-10/h10-11H,3-9H2,1-2H3.
What are the key properties of 2-bromo-4-(dipropylamino)cyclohexan-1-one?
2-bromo-4-(dipropylamino)cyclohexan-1-one has a molecular weight of 276.22 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(dipropylamino)cyclohexan-1-one is sourced from PubChem (CID 70449714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).