N-[(2Z)-2-(isoquinolin-4-ylmethylidene)-3-methylbutyl]cyclopropanamine

C18H22N2 — CID 104505397

IUPACN-[(2Z)-2-(isoquinolin-4-ylmethylidene)-3-methylbutyl]cyclopropanamine
SMILESCC(C)/C(=C/c1cncc2ccccc12)CNC1CC1
InChIInChI=1S/C18H22N2/c1-13(2)15(12-20-17-7-8-17)9-16-11-19-10-14-5-3-4-6-18(14)16/h3-6,9-11,13,17,20H,7-8,12H2,1-2H3/b15-9+
InChIKeyRPKCTWCSTNXUGR-OQLLNIDSSA-N
MW266.39 g/mol
LogP4.03
Rot. Bonds5

About N-[(2Z)-2-(isoquinolin-4-ylmethylidene)-3-methylbutyl]cyclopropanamine

N-[(2Z)-2-(isoquinolin-4-ylmethylidene)-3-methylbutyl]cyclopropanamine (PubChem CID 104505397) has the molecular formula C18H22N2 and a molecular weight of 266.39 g/mol. Its IUPAC name is N-[(2Z)-2-(isoquinolin-4-ylmethylidene)-3-methylbutyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(2Z)-2-(isoquinolin-4-ylmethylidene)-3-methylbutyl]cyclopropanamine
PubChem CID104505397
Molecular FormulaC18H22N2
Molecular Weight266.39 g/mol
Exact Mass266.18
IUPAC NameN-[(2Z)-2-(isoquinolin-4-ylmethylidene)-3-methylbutyl]cyclopropanamine
SMILESCC(C)/C(=C/c1cncc2ccccc12)CNC1CC1
InChIInChI=1S/C18H22N2/c1-13(2)15(12-20-17-7-8-17)9-16-11-19-10-14-5-3-4-6-18(14)16/h3-6,9-11,13,17,20H,7-8,12H2,1-2H3/b15-9+
InChIKeyRPKCTWCSTNXUGR-OQLLNIDSSA-N
XLogP4.03
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(Z)-2-(chloromethyl)-3-methylbut-1-enyl]isoquinoline
CID 104505374
4-[(Z)-3-methyl-2-nitrobut-1-enyl]isoquinoline
CID 113420196
4-[(Z)-4-methyl-2-nitropent-1-enyl]isoquinoline
CID 104504776
4-[(Z)-3-chloro-2-methylprop-1-enyl]isoquinoline
CID 104505376
N-(3-isoquinolin-4-ylpropyl)cyclopropanamine
CID 64506104
N-[2-[(3-fluorophenyl)methylidene]-3-methylbutyl]cyclopropanamine
CID 79338744
2-(cyclopropylamino)-2-isoquinolin-4-ylethanol
CID 113420191
N-[2-[(5-bromothiophen-2-yl)methylidene]-3-methylbutyl]cyclopropanamine
CID 79338918
N-[3-methyl-2-[(3-propan-2-yloxyphenyl)methylidene]butyl]cyclopropanamine
CID 79339556
N-[2-[[4-(methoxymethyl)phenyl]methylidene]-3-methylbutyl]cyclopropanamine
CID 79338561
N-[3-methyl-2-[(3,4,5-trifluorophenyl)methylidene]butyl]cyclopropanamine
CID 79339196
3-ethyl-N-(isoquinolin-4-ylmethyl)-2-methylcyclopentan-1-amine
CID 104503926

Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-2-(isoquinolin-4-ylmethylidene)-3-methylbutyl]cyclopropanamine?
The IUPAC name of N-[(2Z)-2-(isoquinolin-4-ylmethylidene)-3-methylbutyl]cyclopropanamine (CID 104505397) is N-[(2Z)-2-(isoquinolin-4-ylmethylidene)-3-methylbutyl]cyclopropanamine.
What is the SMILES notation for N-[(2Z)-2-(isoquinolin-4-ylmethylidene)-3-methylbutyl]cyclopropanamine?
The canonical SMILES for N-[(2Z)-2-(isoquinolin-4-ylmethylidene)-3-methylbutyl]cyclopropanamine is CC(C)/C(=C/c1cncc2ccccc12)CNC1CC1.
What is the InChIKey of N-[(2Z)-2-(isoquinolin-4-ylmethylidene)-3-methylbutyl]cyclopropanamine?
The InChIKey is RPKCTWCSTNXUGR-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H22N2/c1-13(2)15(12-20-17-7-8-17)9-16-11-19-10-14-5-3-4-6-18(14)16/h3-6,9-11,13,17,20H,7-8,12H2,1-2H3/b15-9+.
What are the key properties of N-[(2Z)-2-(isoquinolin-4-ylmethylidene)-3-methylbutyl]cyclopropanamine?
N-[(2Z)-2-(isoquinolin-4-ylmethylidene)-3-methylbutyl]cyclopropanamine has a molecular weight of 266.39 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-2-(isoquinolin-4-ylmethylidene)-3-methylbutyl]cyclopropanamine is sourced from PubChem (CID 104505397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).