4-bromo-2-[[1-(cyanomethyl)piperidin-4-yl]amino]benzonitrile

C14H15BrN4 — CID 114901231

IUPAC4-bromo-2-[[1-(cyanomethyl)piperidin-4-yl]amino]benzonitrile
SMILESN#CCN1CCC(Nc2cc(Br)ccc2C#N)CC1
InChIInChI=1S/C14H15BrN4/c15-12-2-1-11(10-17)14(9-12)18-13-3-6-19(7-4-13)8-5-16/h1-2,9,13,18H,3-4,6-8H2
InChIKeyHOABEAIVPDVZFB-UHFFFAOYSA-N
MW319.21 g/mol
LogP2.72
Rot. Bonds3

About 4-bromo-2-[[1-(cyanomethyl)piperidin-4-yl]amino]benzonitrile

4-bromo-2-[[1-(cyanomethyl)piperidin-4-yl]amino]benzonitrile (PubChem CID 114901231) has the molecular formula C14H15BrN4 and a molecular weight of 319.21 g/mol. Its IUPAC name is 4-bromo-2-[[1-(cyanomethyl)piperidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[[1-(cyanomethyl)piperidin-4-yl]amino]benzonitrile
PubChem CID114901231
Molecular FormulaC14H15BrN4
Molecular Weight319.21 g/mol
Exact Mass318.05
IUPAC Name4-bromo-2-[[1-(cyanomethyl)piperidin-4-yl]amino]benzonitrile
SMILESN#CCN1CCC(Nc2cc(Br)ccc2C#N)CC1
InChIInChI=1S/C14H15BrN4/c15-12-2-1-11(10-17)14(9-12)18-13-3-6-19(7-4-13)8-5-16/h1-2,9,13,18H,3-4,6-8H2
InChIKeyHOABEAIVPDVZFB-UHFFFAOYSA-N
XLogP2.72
TPSA62.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(1-propan-2-ylazepan-4-yl)amino]benzonitrile
CID 107797519
ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 114901382
2-[4-(4-bromo-2-cyanoanilino)piperidin-1-yl]acetamide
CID 75454004
4-bromo-2-[(3-methoxycyclobutyl)amino]benzonitrile
CID 107797765
2-(8-azabicyclo[3.2.1]octan-3-ylamino)-4-bromobenzonitrile
CID 114905423
4-chloro-2-[(1-ethylpiperidin-4-yl)amino]benzonitrile
CID 43681516
4-[[1-(cyanomethyl)piperidin-4-yl]amino]-3-fluorobenzonitrile
CID 63626255
N-(4-bromo-2-chlorophenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43774950
2-[4-(2-chloro-4-nitroanilino)piperidin-1-yl]acetonitrile
CID 63625562
4-bromo-N-[1-(cyanomethyl)piperidin-4-yl]-2-hydroxybenzamide
CID 63625545
2-[4-(4-methoxy-2-nitroanilino)piperidin-1-yl]acetonitrile
CID 63625912
4-bromo-2-[(2-hydroxycyclohexyl)amino]benzonitrile
CID 114905279

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[1-(cyanomethyl)piperidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-bromo-2-[[1-(cyanomethyl)piperidin-4-yl]amino]benzonitrile (CID 114901231) is 4-bromo-2-[[1-(cyanomethyl)piperidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[[1-(cyanomethyl)piperidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[[1-(cyanomethyl)piperidin-4-yl]amino]benzonitrile is N#CCN1CCC(Nc2cc(Br)ccc2C#N)CC1.
What is the InChIKey of 4-bromo-2-[[1-(cyanomethyl)piperidin-4-yl]amino]benzonitrile?
The InChIKey is HOABEAIVPDVZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4/c15-12-2-1-11(10-17)14(9-12)18-13-3-6-19(7-4-13)8-5-16/h1-2,9,13,18H,3-4,6-8H2.
What are the key properties of 4-bromo-2-[[1-(cyanomethyl)piperidin-4-yl]amino]benzonitrile?
4-bromo-2-[[1-(cyanomethyl)piperidin-4-yl]amino]benzonitrile has a molecular weight of 319.21 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[1-(cyanomethyl)piperidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 114901231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).