(2S,4R)-4-(4-bromophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride

C18H21BrClN — CID 118729245

IUPAC(2S,4R)-4-(4-bromophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
SMILESCN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccc(Br)cc2)C1.Cl
InChIInChI=1S/C18H20BrN.ClH/c1-20(2)16-11-14-5-3-4-6-17(14)18(12-16)13-7-9-15(19)10-8-13;/h3-10,16,18H,11-12H2,1-2H3;1H/t16-,18-;/m1./s1
InChIKeyROOFHYUHTFZNGA-PHJLCXHGSA-N
MW366.73 g/mol
LogP4.88
Rot. Bonds2

About (2S,4R)-4-(4-bromophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride

(2S,4R)-4-(4-bromophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride (PubChem CID 118729245) has the molecular formula C18H21BrClN and a molecular weight of 366.73 g/mol. Its IUPAC name is (2S,4R)-4-(4-bromophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-4-(4-bromophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
PubChem CID118729245
Molecular FormulaC18H21BrClN
Molecular Weight366.73 g/mol
Exact Mass365.05
IUPAC Name(2S,4R)-4-(4-bromophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
SMILESCN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccc(Br)cc2)C1.Cl
InChIInChI=1S/C18H20BrN.ClH/c1-20(2)16-11-14-5-3-4-6-17(14)18(12-16)13-7-9-15(19)10-8-13;/h3-10,16,18H,11-12H2,1-2H3;1H/t16-,18-;/m1./s1
InChIKeyROOFHYUHTFZNGA-PHJLCXHGSA-N
XLogP4.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.73
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(4-bromophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride?
The IUPAC name of (2S,4R)-4-(4-bromophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride (CID 118729245) is (2S,4R)-4-(4-bromophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride.
What is the SMILES notation for (2S,4R)-4-(4-bromophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride?
The canonical SMILES for (2S,4R)-4-(4-bromophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride is CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccc(Br)cc2)C1.Cl.
What is the InChIKey of (2S,4R)-4-(4-bromophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride?
The InChIKey is ROOFHYUHTFZNGA-PHJLCXHGSA-N. The full InChI is InChI=1S/C18H20BrN.ClH/c1-20(2)16-11-14-5-3-4-6-17(14)18(12-16)13-7-9-15(19)10-8-13;/h3-10,16,18H,11-12H2,1-2H3;1H/t16-,18-;/m1./s1.
What are the key properties of (2S,4R)-4-(4-bromophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride?
(2S,4R)-4-(4-bromophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride has a molecular weight of 366.73 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(4-bromophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride is sourced from PubChem (CID 118729245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).