N-[(2,3,6-trichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine

C17H16Cl3N — CID 43234580

IUPACN-[(2,3,6-trichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESClc1ccc(Cl)c(CNC2CCCc3ccccc32)c1Cl
InChIInChI=1S/C17H16Cl3N/c18-14-8-9-15(19)17(20)13(14)10-21-16-7-3-5-11-4-1-2-6-12(11)16/h1-2,4,6,8-9,16,21H,3,5,7,10H2
InChIKeyQFYKKKWPCXHQFU-UHFFFAOYSA-N
MW340.68 g/mol
LogP5.81
Rot. Bonds3

About N-[(2,3,6-trichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine

N-[(2,3,6-trichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 43234580) has the molecular formula C17H16Cl3N and a molecular weight of 340.68 g/mol. Its IUPAC name is N-[(2,3,6-trichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound NameN-[(2,3,6-trichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID43234580
Molecular FormulaC17H16Cl3N
Molecular Weight340.68 g/mol
Exact Mass339.03
IUPAC NameN-[(2,3,6-trichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESClc1ccc(Cl)c(CNC2CCCc3ccccc32)c1Cl
InChIInChI=1S/C17H16Cl3N/c18-14-8-9-15(19)17(20)13(14)10-21-16-7-3-5-11-4-1-2-6-12(11)16/h1-2,4,6,8-9,16,21H,3,5,7,10H2
InChIKeyQFYKKKWPCXHQFU-UHFFFAOYSA-N
XLogP5.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.68
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-4-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 106862360
N-[(2-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 62391908
N-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43079139
N-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 43181892
4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]benzene-1,2,3-triol
CID 107730407
N-[(2,4,5-trimethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43220614
N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 3755839
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 102831002
N'-(1,2,3,4-tetrahydronaphthalen-1-yl)ethane-1,2-diamine
CID 60888348
N-(2,6-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 65470081
N-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 63746470
2-fluoro-6-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]phenol
CID 115951009

Frequently Asked Questions

What is the IUPAC name of N-[(2,3,6-trichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of N-[(2,3,6-trichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 43234580) is N-[(2,3,6-trichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for N-[(2,3,6-trichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for N-[(2,3,6-trichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine is Clc1ccc(Cl)c(CNC2CCCc3ccccc32)c1Cl.
What is the InChIKey of N-[(2,3,6-trichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is QFYKKKWPCXHQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3N/c18-14-8-9-15(19)17(20)13(14)10-21-16-7-3-5-11-4-1-2-6-12(11)16/h1-2,4,6,8-9,16,21H,3,5,7,10H2.
What are the key properties of N-[(2,3,6-trichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
N-[(2,3,6-trichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 340.68 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3,6-trichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 43234580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).