4-[[3-[(tert-butylamino)methyl]piperidin-1-yl]methyl]benzonitrile

C18H27N3 — CID 63847968

IUPAC4-[[3-[(tert-butylamino)methyl]piperidin-1-yl]methyl]benzonitrile
SMILESCC(C)(C)NCC1CCCN(Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C18H27N3/c1-18(2,3)20-12-17-5-4-10-21(14-17)13-16-8-6-15(11-19)7-9-16/h6-9,17,20H,4-5,10,12-14H2,1-3H3
InChIKeyMIOLUUYJCLSMFW-UHFFFAOYSA-N
MW285.44 g/mol
LogP3.16
Rot. Bonds4

About 4-[[3-[(tert-butylamino)methyl]piperidin-1-yl]methyl]benzonitrile

4-[[3-[(tert-butylamino)methyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 63847968) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is 4-[[3-[(tert-butylamino)methyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[(tert-butylamino)methyl]piperidin-1-yl]methyl]benzonitrile
PubChem CID63847968
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name4-[[3-[(tert-butylamino)methyl]piperidin-1-yl]methyl]benzonitrile
SMILESCC(C)(C)NCC1CCCN(Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C18H27N3/c1-18(2,3)20-12-17-5-4-10-21(14-17)13-16-8-6-15(11-19)7-9-16/h6-9,17,20H,4-5,10,12-14H2,1-3H3
InChIKeyMIOLUUYJCLSMFW-UHFFFAOYSA-N
XLogP3.16
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 113235336
4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311190
4-[[3-(aminomethyl)piperidin-1-yl]methyl]benzonitrile;hydrochloride
CID 66569597
N-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methylpropan-2-amine
CID 62512740
4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile
CID 24904949
1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-(4-cyanophenyl)urea
CID 52513610
N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-2-amine
CID 62591476
2-methyl-N-[[1-(3-phenylprop-2-ynyl)piperidin-3-yl]methyl]propan-2-amine
CID 63848832
N-[[1-[(5-bromothiophen-2-yl)methyl]piperidin-3-yl]methyl]-2-methylpropan-2-amine
CID 55220494
N-[[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]methyl]-2-methylpropan-2-amine
CID 63848659
2-methyl-N-[[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]methyl]propan-2-amine
CID 63847439
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzonitrile
CID 25248763

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(tert-butylamino)methyl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[(tert-butylamino)methyl]piperidin-1-yl]methyl]benzonitrile (CID 63847968) is 4-[[3-[(tert-butylamino)methyl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[(tert-butylamino)methyl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[(tert-butylamino)methyl]piperidin-1-yl]methyl]benzonitrile is CC(C)(C)NCC1CCCN(Cc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[[3-[(tert-butylamino)methyl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is MIOLUUYJCLSMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-18(2,3)20-12-17-5-4-10-21(14-17)13-16-8-6-15(11-19)7-9-16/h6-9,17,20H,4-5,10,12-14H2,1-3H3.
What are the key properties of 4-[[3-[(tert-butylamino)methyl]piperidin-1-yl]methyl]benzonitrile?
4-[[3-[(tert-butylamino)methyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 285.44 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(tert-butylamino)methyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 63847968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).