1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one

C16H31ClN2O — CID 63663822

IUPAC1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
SMILESCCCCN(C)CC1CCN(C(=O)C(C)(C)CCl)CC1
InChIInChI=1S/C16H31ClN2O/c1-5-6-9-18(4)12-14-7-10-19(11-8-14)15(20)16(2,3)13-17/h14H,5-13H2,1-4H3
InChIKeyBNIXMCDRTDHVMG-UHFFFAOYSA-N
MW302.89 g/mol
LogP3.22
Rot. Bonds7

About 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one

1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one (PubChem CID 63663822) has the molecular formula C16H31ClN2O and a molecular weight of 302.89 g/mol. Its IUPAC name is 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
PubChem CID63663822
Molecular FormulaC16H31ClN2O
Molecular Weight302.89 g/mol
Exact Mass302.21
IUPAC Name1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
SMILESCCCCN(C)CC1CCN(C(=O)C(C)(C)CCl)CC1
InChIInChI=1S/C16H31ClN2O/c1-5-6-9-18(4)12-14-7-10-19(11-8-14)15(20)16(2,3)13-17/h14H,5-13H2,1-4H3
InChIKeyBNIXMCDRTDHVMG-UHFFFAOYSA-N
XLogP3.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.89
LogP ≤ 53.22
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

3-chloro-2,2-dimethyl-1-(4-propylpiperidin-1-yl)propan-1-one
CID 63666746
(2S)-2-amino-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 61164403
1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-2-methoxyethanone
CID 61244693
N-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]butan-1-amine
CID 64585741
N-[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]pentanamide
CID 108561890
1-[4-[[2-(diethylamino)ethyl-methylamino]methyl]piperidin-1-yl]-2,2,4,4,5-pentamethylhexan-1-one
CID 163269179
3-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propanoic acid
CID 119123946
2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propanoic acid
CID 119134803
N-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]methyl]-N-methylbutan-1-amine
CID 116815452
2-(azetidin-3-yl)-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one
CID 116676746
[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(3-methylpyrrolidin-2-yl)methanone
CID 102778861
1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 86824492

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one (CID 63663822) is 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one is CCCCN(C)CC1CCN(C(=O)C(C)(C)CCl)CC1.
What is the InChIKey of 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one?
The InChIKey is BNIXMCDRTDHVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31ClN2O/c1-5-6-9-18(4)12-14-7-10-19(11-8-14)15(20)16(2,3)13-17/h14H,5-13H2,1-4H3.
What are the key properties of 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one?
1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one has a molecular weight of 302.89 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one is sourced from PubChem (CID 63663822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).