N-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine

C16H17ClN2 — CID 90729657

IUPACN-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine
SMILESClc1ccc(CNc2ccc3c(c2)CNCC3)cc1
InChIInChI=1S/C16H17ClN2/c17-15-4-1-12(2-5-15)10-19-16-6-3-13-7-8-18-11-14(13)9-16/h1-6,9,18-19H,7-8,10-11H2
InChIKeyPRTNHAARJJJWFZ-UHFFFAOYSA-N
MW272.78 g/mol
LogP3.60
Rot. Bonds3

About N-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine

N-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine (PubChem CID 90729657) has the molecular formula C16H17ClN2 and a molecular weight of 272.78 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine
PubChem CID90729657
Molecular FormulaC16H17ClN2
Molecular Weight272.78 g/mol
Exact Mass272.11
IUPAC NameN-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine
SMILESClc1ccc(CNc2ccc3c(c2)CNCC3)cc1
InChIInChI=1S/C16H17ClN2/c17-15-4-1-12(2-5-15)10-19-16-6-3-13-7-8-18-11-14(13)9-16/h1-6,9,18-19H,7-8,10-11H2
InChIKeyPRTNHAARJJJWFZ-UHFFFAOYSA-N
XLogP3.60
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine (CID 90729657) is N-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine is Clc1ccc(CNc2ccc3c(c2)CNCC3)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine?
The InChIKey is PRTNHAARJJJWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2/c17-15-4-1-12(2-5-15)10-19-16-6-3-13-7-8-18-11-14(13)9-16/h1-6,9,18-19H,7-8,10-11H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine?
N-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine has a molecular weight of 272.78 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine is sourced from PubChem (CID 90729657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).