(1R,4S)-4-(4-chloro-3-methylphenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;ethane

C20H26ClN — CID 143552734

IUPAC(1R,4S)-4-(4-chloro-3-methylphenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;ethane
SMILESCC.CN[C@@H]1CC[C@@H](c2ccc(Cl)c(C)c2)c2ccccc21
InChIInChI=1S/C18H20ClN.C2H6/c1-12-11-13(7-9-17(12)19)14-8-10-18(20-2)16-6-4-3-5-15(14)16;1-2/h3-7,9,11,14,18,20H,8,10H2,1-2H3;1-2H3/t14-,18+;/m0./s1
InChIKeyBBJBSVYTWCCSNA-QLOBERJESA-N
MW315.89 g/mol
LogP5.86
Rot. Bonds2

About (1R,4S)-4-(4-chloro-3-methylphenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;ethane

(1R,4S)-4-(4-chloro-3-methylphenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;ethane (PubChem CID 143552734) has the molecular formula C20H26ClN and a molecular weight of 315.89 g/mol. Its IUPAC name is (1R,4S)-4-(4-chloro-3-methylphenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;ethane.

Molecular Properties

Compound Name(1R,4S)-4-(4-chloro-3-methylphenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;ethane
PubChem CID143552734
Molecular FormulaC20H26ClN
Molecular Weight315.89 g/mol
Exact Mass315.18
IUPAC Name(1R,4S)-4-(4-chloro-3-methylphenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;ethane
SMILESCC.CN[C@@H]1CC[C@@H](c2ccc(Cl)c(C)c2)c2ccccc21
InChIInChI=1S/C18H20ClN.C2H6/c1-12-11-13(7-9-17(12)19)14-8-10-18(20-2)16-6-4-3-5-15(14)16;1-2/h3-7,9,11,14,18,20H,8,10H2,1-2H3;1-2H3/t14-,18+;/m0./s1
InChIKeyBBJBSVYTWCCSNA-QLOBERJESA-N
XLogP5.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.89
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-4-(4-chloro-3-methylphenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;ethane?
The IUPAC name of (1R,4S)-4-(4-chloro-3-methylphenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;ethane (CID 143552734) is (1R,4S)-4-(4-chloro-3-methylphenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;ethane.
What is the SMILES notation for (1R,4S)-4-(4-chloro-3-methylphenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;ethane?
The canonical SMILES for (1R,4S)-4-(4-chloro-3-methylphenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;ethane is CC.CN[C@@H]1CC[C@@H](c2ccc(Cl)c(C)c2)c2ccccc21.
What is the InChIKey of (1R,4S)-4-(4-chloro-3-methylphenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;ethane?
The InChIKey is BBJBSVYTWCCSNA-QLOBERJESA-N. The full InChI is InChI=1S/C18H20ClN.C2H6/c1-12-11-13(7-9-17(12)19)14-8-10-18(20-2)16-6-4-3-5-15(14)16;1-2/h3-7,9,11,14,18,20H,8,10H2,1-2H3;1-2H3/t14-,18+;/m0./s1.
What are the key properties of (1R,4S)-4-(4-chloro-3-methylphenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;ethane?
(1R,4S)-4-(4-chloro-3-methylphenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;ethane has a molecular weight of 315.89 g/mol, XLogP of 5.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-4-(4-chloro-3-methylphenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;ethane is sourced from PubChem (CID 143552734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).