N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine

C21H22ClN3 — CID 68593122

IUPACN-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine
SMILESClc1ccccc1CN1CCCC(Nc2ccc3cnccc3c2)C1
InChIInChI=1S/C21H22ClN3/c22-21-6-2-1-4-18(21)14-25-11-3-5-20(15-25)24-19-8-7-17-13-23-10-9-16(17)12-19/h1-2,4,6-10,12-13,20,24H,3,5,11,14-15H2
InChIKeyYDVZZTPZWCMZQO-UHFFFAOYSA-N
MW351.88 g/mol
LogP4.96
Rot. Bonds4

About N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine

N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine (PubChem CID 68593122) has the molecular formula C21H22ClN3 and a molecular weight of 351.88 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine
PubChem CID68593122
Molecular FormulaC21H22ClN3
Molecular Weight351.88 g/mol
Exact Mass351.15
IUPAC NameN-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine
SMILESClc1ccccc1CN1CCCC(Nc2ccc3cnccc3c2)C1
InChIInChI=1S/C21H22ClN3/c22-21-6-2-1-4-18(21)14-25-11-3-5-20(15-25)24-19-8-7-17-13-23-10-9-16(17)12-19/h1-2,4,6-10,12-13,20,24H,3,5,11,14-15H2
InChIKeyYDVZZTPZWCMZQO-UHFFFAOYSA-N
XLogP4.96
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine
CID 59290812
6-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 68592793
N-[(3R)-1-[[(2R)-pyrrolidin-2-yl]methyl]piperidin-3-yl]isoquinolin-6-amine;hydrochloride
CID 161211236
N-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]isoquinolin-6-amine
CID 59290841
N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]isoquinolin-6-amine
CID 59290831
N-(1-propylazetidin-3-yl)isoquinolin-6-amine
CID 59290573
N-(1-benzylpiperidin-3-yl)-2-chloropyridin-4-amine
CID 80522263
N-(azetidin-3-yl)isoquinolin-6-amine;hydrochloride
CID 68592235
1-[(2-chlorophenyl)methyl]-N-(3,4-dichlorophenyl)piperidine-3-carboxamide
CID 43925064
6-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 68591678
N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide
CID 68593513
oxolan-2-ylmethyl 2-[4-[[3-[[3-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]benzoyl]amino]phenyl]acetate
CID 71465130

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine?
The IUPAC name of N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine (CID 68593122) is N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine is Clc1ccccc1CN1CCCC(Nc2ccc3cnccc3c2)C1.
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine?
The InChIKey is YDVZZTPZWCMZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3/c22-21-6-2-1-4-18(21)14-25-11-3-5-20(15-25)24-19-8-7-17-13-23-10-9-16(17)12-19/h1-2,4,6-10,12-13,20,24H,3,5,11,14-15H2.
What are the key properties of N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine?
N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine has a molecular weight of 351.88 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine is sourced from PubChem (CID 68593122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).