4-[4-[(3R,4R)-4-aminopiperidin-3-yl]phenyl]benzonitrile

C18H19N3 — CID 68720961

IUPAC4-[4-[(3R,4R)-4-aminopiperidin-3-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc([C@@H]3CNCC[C@H]3N)cc2)cc1
InChIInChI=1S/C18H19N3/c19-11-13-1-3-14(4-2-13)15-5-7-16(8-6-15)17-12-21-10-9-18(17)20/h1-8,17-18,21H,9-10,12,20H2/t17-,18+/m0/s1
InChIKeyMHVRBFRSFCWFNB-ZWKOTPCHSA-N
MW277.37 g/mol
LogP2.63
Rot. Bonds2

About 4-[4-[(3R,4R)-4-aminopiperidin-3-yl]phenyl]benzonitrile

4-[4-[(3R,4R)-4-aminopiperidin-3-yl]phenyl]benzonitrile (PubChem CID 68720961) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-[4-[(3R,4R)-4-aminopiperidin-3-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(3R,4R)-4-aminopiperidin-3-yl]phenyl]benzonitrile
PubChem CID68720961
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name4-[4-[(3R,4R)-4-aminopiperidin-3-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc([C@@H]3CNCC[C@H]3N)cc2)cc1
InChIInChI=1S/C18H19N3/c19-11-13-1-3-14(4-2-13)15-5-7-16(8-6-15)17-12-21-10-9-18(17)20/h1-8,17-18,21H,9-10,12,20H2/t17-,18+/m0/s1
InChIKeyMHVRBFRSFCWFNB-ZWKOTPCHSA-N
XLogP2.63
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(2-aminocyclopentyl)phenyl]benzonitrile
CID 69112962
4-(4-methylpiperidin-3-yl)benzonitrile
CID 134389997
N-[(3R,4R)-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide
CID 131739520
4-(2-aminocyclopentyl)benzonitrile
CID 69112684
3-(2,3-dihydro-1H-inden-5-yl)piperidin-4-amine
CID 82614224
4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53398339
4-[4-(2-aminocyclopropyl)phenoxy]benzonitrile
CID 70814754
4-pyrrolidin-3-ylsulfanylbenzonitrile
CID 146510294
4-[4-[(1S)-2-acetyl-3-oxocyclopentyl]phenyl]benzonitrile
CID 59787802
3-(4-fluorophenyl)piperidine-4-carbonitrile
CID 117167987
4-[5-(2-aminocyclopropyl)-2-pyridinyl]benzonitrile
CID 66714660
2-[3-(4-hydroxyphenyl)piperidin-4-yl]acetic acid
CID 117167997

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3R,4R)-4-aminopiperidin-3-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(3R,4R)-4-aminopiperidin-3-yl]phenyl]benzonitrile (CID 68720961) is 4-[4-[(3R,4R)-4-aminopiperidin-3-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(3R,4R)-4-aminopiperidin-3-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(3R,4R)-4-aminopiperidin-3-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc([C@@H]3CNCC[C@H]3N)cc2)cc1.
What is the InChIKey of 4-[4-[(3R,4R)-4-aminopiperidin-3-yl]phenyl]benzonitrile?
The InChIKey is MHVRBFRSFCWFNB-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H19N3/c19-11-13-1-3-14(4-2-13)15-5-7-16(8-6-15)17-12-21-10-9-18(17)20/h1-8,17-18,21H,9-10,12,20H2/t17-,18+/m0/s1.
What are the key properties of 4-[4-[(3R,4R)-4-aminopiperidin-3-yl]phenyl]benzonitrile?
4-[4-[(3R,4R)-4-aminopiperidin-3-yl]phenyl]benzonitrile has a molecular weight of 277.37 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3R,4R)-4-aminopiperidin-3-yl]phenyl]benzonitrile is sourced from PubChem (CID 68720961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).