(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;methanol;hydrochloride

C18H22Cl3NO — CID 69478008

IUPAC(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;methanol;hydrochloride
SMILESCN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.CO.Cl
InChIInChI=1S/C17H17Cl2N.CH4O.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;1-2;/h2-6,8,10,12,17,20H,7,9H2,1H3;2H,1H3;1H/t12-,17-;;/m0../s1
InChIKeyFAKFFMPVFOOVCO-RSAMZESZSA-N
MW374.74 g/mol
LogP5.21
Rot. Bonds2

About (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;methanol;hydrochloride

(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;methanol;hydrochloride (PubChem CID 69478008) has the molecular formula C18H22Cl3NO and a molecular weight of 374.74 g/mol. Its IUPAC name is (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;methanol;hydrochloride.

Molecular Properties

Compound Name(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;methanol;hydrochloride
PubChem CID69478008
Molecular FormulaC18H22Cl3NO
Molecular Weight374.74 g/mol
Exact Mass373.08
IUPAC Name(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;methanol;hydrochloride
SMILESCN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.CO.Cl
InChIInChI=1S/C17H17Cl2N.CH4O.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;1-2;/h2-6,8,10,12,17,20H,7,9H2,1H3;2H,1H3;1H/t12-,17-;;/m0../s1
InChIKeyFAKFFMPVFOOVCO-RSAMZESZSA-N
XLogP5.21
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.74
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;methanol;hydrochloride?
The IUPAC name of (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;methanol;hydrochloride (CID 69478008) is (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;methanol;hydrochloride.
What is the SMILES notation for (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;methanol;hydrochloride?
The canonical SMILES for (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;methanol;hydrochloride is CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.CO.Cl.
What is the InChIKey of (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;methanol;hydrochloride?
The InChIKey is FAKFFMPVFOOVCO-RSAMZESZSA-N. The full InChI is InChI=1S/C17H17Cl2N.CH4O.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;1-2;/h2-6,8,10,12,17,20H,7,9H2,1H3;2H,1H3;1H/t12-,17-;;/m0../s1.
What are the key properties of (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;methanol;hydrochloride?
(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;methanol;hydrochloride has a molecular weight of 374.74 g/mol, XLogP of 5.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;methanol;hydrochloride is sourced from PubChem (CID 69478008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).