formic acid;4-(quinolin-3-ylmethylamino)benzonitrile

C18H15N3O2 — CID 171677640

IUPACformic acid;4-(quinolin-3-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2cnc3ccccc3c2)cc1.O=CO
InChIInChI=1S/C17H13N3.CH2O2/c18-10-13-5-7-16(8-6-13)19-11-14-9-15-3-1-2-4-17(15)20-12-14;2-1-3/h1-9,12,19H,11H2;1H,(H,2,3)
InChIKeyANEKQVGTPWILNM-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.42
Rot. Bonds3

About formic acid;4-(quinolin-3-ylmethylamino)benzonitrile

formic acid;4-(quinolin-3-ylmethylamino)benzonitrile (PubChem CID 171677640) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is formic acid;4-(quinolin-3-ylmethylamino)benzonitrile.

Molecular Properties

Compound Nameformic acid;4-(quinolin-3-ylmethylamino)benzonitrile
PubChem CID171677640
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Nameformic acid;4-(quinolin-3-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2cnc3ccccc3c2)cc1.O=CO
InChIInChI=1S/C17H13N3.CH2O2/c18-10-13-5-7-16(8-6-13)19-11-14-9-15-3-1-2-4-17(15)20-12-14;2-1-3/h1-9,12,19H,11H2;1H,(H,2,3)
InChIKeyANEKQVGTPWILNM-UHFFFAOYSA-N
XLogP3.42
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(quinolin-3-ylmethyl)aniline
CID 12573835
N-(quinolin-3-ylmethyl)ethanamine
CID 16640553
4-[(6-methyl-5-phenylmethoxy-3-pyridinyl)methylamino]benzonitrile
CID 143226328
4-[(4-hydroxyanilino)methyl]benzonitrile
CID 43742708
4-(anilinomethyl)benzonitrile
CID 11148468
2-[(quinolin-3-ylamino)methyl]benzonitrile
CID 104694112
5-(benzylamino)-N-(4-cyanophenyl)pyridine-2-carboxamide
CID 109188122
5-cyano-N-quinolin-3-ylpyridine-2-carboxamide
CID 63719125
3-[4-(quinolin-3-ylmethylamino)butyl]-1H-indole-5-carbonitrile
CID 10043717
4-[(4-cyanoanilino)methyl]pyridine-2-carbonitrile
CID 63881092
3-[(sulfinatoamino)methyl]quinoline
CID 67383747
1-(quinolin-3-ylmethylamino)ethanol
CID 143559456

Frequently Asked Questions

What is the IUPAC name of formic acid;4-(quinolin-3-ylmethylamino)benzonitrile?
The IUPAC name of formic acid;4-(quinolin-3-ylmethylamino)benzonitrile (CID 171677640) is formic acid;4-(quinolin-3-ylmethylamino)benzonitrile.
What is the SMILES notation for formic acid;4-(quinolin-3-ylmethylamino)benzonitrile?
The canonical SMILES for formic acid;4-(quinolin-3-ylmethylamino)benzonitrile is N#Cc1ccc(NCc2cnc3ccccc3c2)cc1.O=CO.
What is the InChIKey of formic acid;4-(quinolin-3-ylmethylamino)benzonitrile?
The InChIKey is ANEKQVGTPWILNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3.CH2O2/c18-10-13-5-7-16(8-6-13)19-11-14-9-15-3-1-2-4-17(15)20-12-14;2-1-3/h1-9,12,19H,11H2;1H,(H,2,3).
What are the key properties of formic acid;4-(quinolin-3-ylmethylamino)benzonitrile?
formic acid;4-(quinolin-3-ylmethylamino)benzonitrile has a molecular weight of 305.34 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;4-(quinolin-3-ylmethylamino)benzonitrile is sourced from PubChem (CID 171677640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).