[(2S,4S)-4-(3,4-dichlorophenyl)-6-methyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]methanamine

C18H21Cl2N — CID 146808045

IUPAC[(2S,4S)-4-(3,4-dichlorophenyl)-6-methyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]methanamine
SMILESCC1C=CC2=C(C1)[C@H](c1ccc(Cl)c(Cl)c1)C[C@H](CN)C2
InChIInChI=1S/C18H21Cl2N/c1-11-2-3-13-7-12(10-21)8-16(15(13)6-11)14-4-5-17(19)18(20)9-14/h2-5,9,11-12,16H,6-8,10,21H2,1H3/t11?,12-,16+/m1/s1
InChIKeyRZMSVMHUXWVKFW-KMQIDDJNSA-N
MW322.28 g/mol
LogP5.34
Rot. Bonds2

About [(2S,4S)-4-(3,4-dichlorophenyl)-6-methyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]methanamine

[(2S,4S)-4-(3,4-dichlorophenyl)-6-methyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]methanamine (PubChem CID 146808045) has the molecular formula C18H21Cl2N and a molecular weight of 322.28 g/mol. Its IUPAC name is [(2S,4S)-4-(3,4-dichlorophenyl)-6-methyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]methanamine.

Molecular Properties

Compound Name[(2S,4S)-4-(3,4-dichlorophenyl)-6-methyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]methanamine
PubChem CID146808045
Molecular FormulaC18H21Cl2N
Molecular Weight322.28 g/mol
Exact Mass321.11
IUPAC Name[(2S,4S)-4-(3,4-dichlorophenyl)-6-methyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]methanamine
SMILESCC1C=CC2=C(C1)[C@H](c1ccc(Cl)c(Cl)c1)C[C@H](CN)C2
InChIInChI=1S/C18H21Cl2N/c1-11-2-3-13-7-12(10-21)8-16(15(13)6-11)14-4-5-17(19)18(20)9-14/h2-5,9,11-12,16H,6-8,10,21H2,1H3/t11?,12-,16+/m1/s1
InChIKeyRZMSVMHUXWVKFW-KMQIDDJNSA-N
XLogP5.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.28
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(3,4-dichlorophenyl)-6-methyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]methanamine?
The IUPAC name of [(2S,4S)-4-(3,4-dichlorophenyl)-6-methyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]methanamine (CID 146808045) is [(2S,4S)-4-(3,4-dichlorophenyl)-6-methyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]methanamine.
What is the SMILES notation for [(2S,4S)-4-(3,4-dichlorophenyl)-6-methyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]methanamine?
The canonical SMILES for [(2S,4S)-4-(3,4-dichlorophenyl)-6-methyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]methanamine is CC1C=CC2=C(C1)[C@H](c1ccc(Cl)c(Cl)c1)C[C@H](CN)C2.
What is the InChIKey of [(2S,4S)-4-(3,4-dichlorophenyl)-6-methyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]methanamine?
The InChIKey is RZMSVMHUXWVKFW-KMQIDDJNSA-N. The full InChI is InChI=1S/C18H21Cl2N/c1-11-2-3-13-7-12(10-21)8-16(15(13)6-11)14-4-5-17(19)18(20)9-14/h2-5,9,11-12,16H,6-8,10,21H2,1H3/t11?,12-,16+/m1/s1.
What are the key properties of [(2S,4S)-4-(3,4-dichlorophenyl)-6-methyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]methanamine?
[(2S,4S)-4-(3,4-dichlorophenyl)-6-methyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]methanamine has a molecular weight of 322.28 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-(3,4-dichlorophenyl)-6-methyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]methanamine is sourced from PubChem (CID 146808045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).