5-chloro-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)aniline

C16H17ClN2 — CID 11778036

IUPAC5-chloro-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)aniline
SMILESNc1cc(Cl)ccc1CN1CCc2ccccc2C1
InChIInChI=1S/C16H17ClN2/c17-15-6-5-14(16(18)9-15)11-19-8-7-12-3-1-2-4-13(12)10-19/h1-6,9H,7-8,10-11,18H2
InChIKeyDSMNSDOWNSLIIW-UHFFFAOYSA-N
MW272.78 g/mol
LogP3.48
Rot. Bonds2

About 5-chloro-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)aniline

5-chloro-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)aniline (PubChem CID 11778036) has the molecular formula C16H17ClN2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 5-chloro-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)aniline.

Molecular Properties

Compound Name5-chloro-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)aniline
PubChem CID11778036
Molecular FormulaC16H17ClN2
Molecular Weight272.78 g/mol
Exact Mass272.11
IUPAC Name5-chloro-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)aniline
SMILESNc1cc(Cl)ccc1CN1CCc2ccccc2C1
InChIInChI=1S/C16H17ClN2/c17-15-6-5-14(16(18)9-15)11-19-8-7-12-3-1-2-4-13(12)10-19/h1-6,9H,7-8,10-11,18H2
InChIKeyDSMNSDOWNSLIIW-UHFFFAOYSA-N
XLogP3.48
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Didemethylclomipramine
CID 3085253
N-(3-chlorophenyl)-1-(2-phenylethyl)-4-piperidinamine
CID 52934004
4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 22386894
4-Chloro-n-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)aniline
CID 90939
Elanzepine
CID 208912
8-Amino-4-p-chloro-phenyl-2-methyl-1,2,3,4-tetrahydro-isoquinoline
CID 14493695
Elanzepina
CID 70683015
N-(3-chlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 882041
(3aR,4S,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 15319694
Cambridge id 5259029
CID 2056063
(E)-2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)aniline
CID 17872135
1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-quinoline
CID 223185

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)aniline?
The IUPAC name of 5-chloro-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)aniline (CID 11778036) is 5-chloro-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)aniline.
What is the SMILES notation for 5-chloro-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)aniline?
The canonical SMILES for 5-chloro-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)aniline is Nc1cc(Cl)ccc1CN1CCc2ccccc2C1.
What is the InChIKey of 5-chloro-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)aniline?
The InChIKey is DSMNSDOWNSLIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2/c17-15-6-5-14(16(18)9-15)11-19-8-7-12-3-1-2-4-13(12)10-19/h1-6,9H,7-8,10-11,18H2.
What are the key properties of 5-chloro-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)aniline?
5-chloro-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)aniline has a molecular weight of 272.78 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)aniline is sourced from PubChem (CID 11778036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).