6-[2-[4-(aminomethyl)phenyl]ethynyl]naphthalene-2-carboximidamide

C20H17N3 — CID 3010993

IUPAC6-[2-[4-(aminomethyl)phenyl]ethynyl]naphthalene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(C#Cc3ccc(CN)cc3)ccc2c1
InChIInChI=1S/C20H17N3/c21-13-16-5-2-14(3-6-16)1-4-15-7-8-18-12-19(20(22)23)10-9-17(18)11-15/h2-3,5-12H,13,21H2,(H3,22,23)
InChIKeyFBUPWCYVMGAUJC-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.98
Rot. Bonds2

About 6-[2-[4-(aminomethyl)phenyl]ethynyl]naphthalene-2-carboximidamide

6-[2-[4-(aminomethyl)phenyl]ethynyl]naphthalene-2-carboximidamide (PubChem CID 3010993) has the molecular formula C20H17N3 and a molecular weight of 299.38 g/mol. Its IUPAC name is 6-[2-[4-(aminomethyl)phenyl]ethynyl]naphthalene-2-carboximidamide.

Molecular Properties

Compound Name6-[2-[4-(aminomethyl)phenyl]ethynyl]naphthalene-2-carboximidamide
PubChem CID3010993
Molecular FormulaC20H17N3
Molecular Weight299.38 g/mol
Exact Mass299.14
IUPAC Name6-[2-[4-(aminomethyl)phenyl]ethynyl]naphthalene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(C#Cc3ccc(CN)cc3)ccc2c1
InChIInChI=1S/C20H17N3/c21-13-16-5-2-14(3-6-16)1-4-15-7-8-18-12-19(20(22)23)10-9-17(18)11-15/h2-3,5-12H,13,21H2,(H3,22,23)
InChIKeyFBUPWCYVMGAUJC-UHFFFAOYSA-N
XLogP2.98
TPSA75.89 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(aminomethyl)phenyl]ethynyl]naphthalene-2-carboximidamide?
The IUPAC name of 6-[2-[4-(aminomethyl)phenyl]ethynyl]naphthalene-2-carboximidamide (CID 3010993) is 6-[2-[4-(aminomethyl)phenyl]ethynyl]naphthalene-2-carboximidamide.
What is the SMILES notation for 6-[2-[4-(aminomethyl)phenyl]ethynyl]naphthalene-2-carboximidamide?
The canonical SMILES for 6-[2-[4-(aminomethyl)phenyl]ethynyl]naphthalene-2-carboximidamide is [H]/N=C(\N)c1ccc2cc(C#Cc3ccc(CN)cc3)ccc2c1.
What is the InChIKey of 6-[2-[4-(aminomethyl)phenyl]ethynyl]naphthalene-2-carboximidamide?
The InChIKey is FBUPWCYVMGAUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3/c21-13-16-5-2-14(3-6-16)1-4-15-7-8-18-12-19(20(22)23)10-9-17(18)11-15/h2-3,5-12H,13,21H2,(H3,22,23).
What are the key properties of 6-[2-[4-(aminomethyl)phenyl]ethynyl]naphthalene-2-carboximidamide?
6-[2-[4-(aminomethyl)phenyl]ethynyl]naphthalene-2-carboximidamide has a molecular weight of 299.38 g/mol, XLogP of 2.98, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(aminomethyl)phenyl]ethynyl]naphthalene-2-carboximidamide is sourced from PubChem (CID 3010993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).