N-(isoquinolin-4-ylmethyl)-N-(pyrrolidin-2-ylmethyl)cyclopropanamine

C18H23N3 — CID 104973999

IUPACN-(isoquinolin-4-ylmethyl)-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
SMILESc1ccc2c(CN(CC3CCCN3)C3CC3)cncc2c1
InChIInChI=1S/C18H23N3/c1-2-6-18-14(4-1)10-19-11-15(18)12-21(17-7-8-17)13-16-5-3-9-20-16/h1-2,4,6,10-11,16-17,20H,3,5,7-9,12-13H2
InChIKeyNKKLRTNLUWXVEB-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.95
Rot. Bonds5

About N-(isoquinolin-4-ylmethyl)-N-(pyrrolidin-2-ylmethyl)cyclopropanamine

N-(isoquinolin-4-ylmethyl)-N-(pyrrolidin-2-ylmethyl)cyclopropanamine (PubChem CID 104973999) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is N-(isoquinolin-4-ylmethyl)-N-(pyrrolidin-2-ylmethyl)cyclopropanamine.

Molecular Properties

Compound NameN-(isoquinolin-4-ylmethyl)-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
PubChem CID104973999
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC NameN-(isoquinolin-4-ylmethyl)-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
SMILESc1ccc2c(CN(CC3CCCN3)C3CC3)cncc2c1
InChIInChI=1S/C18H23N3/c1-2-6-18-14(4-1)10-19-11-15(18)12-21(17-7-8-17)13-16-5-3-9-20-16/h1-2,4,6,10-11,16-17,20H,3,5,7-9,12-13H2
InChIKeyNKKLRTNLUWXVEB-UHFFFAOYSA-N
XLogP2.95
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(isoquinolin-4-ylmethyl)-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 106602512
N-[(2-chloro-3-fluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 106599665
N-[(2,5-difluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 104973976
N-ethyl-N-(isoquinolin-4-ylmethyl)azetidin-3-amine
CID 113420161
N-(1,3-benzoxazol-2-ylmethyl)-N-(piperidin-2-ylmethyl)cyclopropanamine
CID 106631464
N-(naphthalen-1-ylmethyl)-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106603263
N-(furan-2-ylmethyl)-N-[[(2R)-pyrrolidin-2-yl]methyl]cyclopropanamine
CID 102819455
N-[(2,6-dichlorophenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine
CID 106621780
N-[(5-fluoro-2-methylphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 106599700
4-chloro-2-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
CID 104973970
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)isoquinoline
CID 102678718
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 128964578

Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-4-ylmethyl)-N-(pyrrolidin-2-ylmethyl)cyclopropanamine?
The IUPAC name of N-(isoquinolin-4-ylmethyl)-N-(pyrrolidin-2-ylmethyl)cyclopropanamine (CID 104973999) is N-(isoquinolin-4-ylmethyl)-N-(pyrrolidin-2-ylmethyl)cyclopropanamine.
What is the SMILES notation for N-(isoquinolin-4-ylmethyl)-N-(pyrrolidin-2-ylmethyl)cyclopropanamine?
The canonical SMILES for N-(isoquinolin-4-ylmethyl)-N-(pyrrolidin-2-ylmethyl)cyclopropanamine is c1ccc2c(CN(CC3CCCN3)C3CC3)cncc2c1.
What is the InChIKey of N-(isoquinolin-4-ylmethyl)-N-(pyrrolidin-2-ylmethyl)cyclopropanamine?
The InChIKey is NKKLRTNLUWXVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-2-6-18-14(4-1)10-19-11-15(18)12-21(17-7-8-17)13-16-5-3-9-20-16/h1-2,4,6,10-11,16-17,20H,3,5,7-9,12-13H2.
What are the key properties of N-(isoquinolin-4-ylmethyl)-N-(pyrrolidin-2-ylmethyl)cyclopropanamine?
N-(isoquinolin-4-ylmethyl)-N-(pyrrolidin-2-ylmethyl)cyclopropanamine has a molecular weight of 281.40 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-4-ylmethyl)-N-(pyrrolidin-2-ylmethyl)cyclopropanamine is sourced from PubChem (CID 104973999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).