(1S,2S)-2-benzyl-1,2,11,12-tetrahydrochrysen-1-amine

C25H23N — CID 174735552

IUPAC(1S,2S)-2-benzyl-1,2,11,12-tetrahydrochrysen-1-amine
SMILESN[C@@H]1C2=C(C=C[C@@H]1Cc1ccccc1)c1ccc3ccccc3c1CC2
InChIInChI=1S/C25H23N/c26-25-19(16-17-6-2-1-3-7-17)11-13-23-22-12-10-18-8-4-5-9-20(18)21(22)14-15-24(23)25/h1-13,19,25H,14-16,26H2/t19-,25+/m1/s1
InChIKeyVKDZCTAVFZKDFU-CLOONOSVSA-N
MW337.47 g/mol
LogP5.30
Rot. Bonds2

About (1S,2S)-2-benzyl-1,2,11,12-tetrahydrochrysen-1-amine

(1S,2S)-2-benzyl-1,2,11,12-tetrahydrochrysen-1-amine (PubChem CID 174735552) has the molecular formula C25H23N and a molecular weight of 337.47 g/mol. Its IUPAC name is (1S,2S)-2-benzyl-1,2,11,12-tetrahydrochrysen-1-amine.

Molecular Properties

Compound Name(1S,2S)-2-benzyl-1,2,11,12-tetrahydrochrysen-1-amine
PubChem CID174735552
Molecular FormulaC25H23N
Molecular Weight337.47 g/mol
Exact Mass337.18
IUPAC Name(1S,2S)-2-benzyl-1,2,11,12-tetrahydrochrysen-1-amine
SMILESN[C@@H]1C2=C(C=C[C@@H]1Cc1ccccc1)c1ccc3ccccc3c1CC2
InChIInChI=1S/C25H23N/c26-25-19(16-17-6-2-1-3-7-17)11-13-23-22-12-10-18-8-4-5-9-20(18)21(22)14-15-24(23)25/h1-13,19,25H,14-16,26H2/t19-,25+/m1/s1
InChIKeyVKDZCTAVFZKDFU-CLOONOSVSA-N
XLogP5.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.47
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-benzyl-1,2,11,12-tetrahydrochrysen-1-amine?
The IUPAC name of (1S,2S)-2-benzyl-1,2,11,12-tetrahydrochrysen-1-amine (CID 174735552) is (1S,2S)-2-benzyl-1,2,11,12-tetrahydrochrysen-1-amine.
What is the SMILES notation for (1S,2S)-2-benzyl-1,2,11,12-tetrahydrochrysen-1-amine?
The canonical SMILES for (1S,2S)-2-benzyl-1,2,11,12-tetrahydrochrysen-1-amine is N[C@@H]1C2=C(C=C[C@@H]1Cc1ccccc1)c1ccc3ccccc3c1CC2.
What is the InChIKey of (1S,2S)-2-benzyl-1,2,11,12-tetrahydrochrysen-1-amine?
The InChIKey is VKDZCTAVFZKDFU-CLOONOSVSA-N. The full InChI is InChI=1S/C25H23N/c26-25-19(16-17-6-2-1-3-7-17)11-13-23-22-12-10-18-8-4-5-9-20(18)21(22)14-15-24(23)25/h1-13,19,25H,14-16,26H2/t19-,25+/m1/s1.
What are the key properties of (1S,2S)-2-benzyl-1,2,11,12-tetrahydrochrysen-1-amine?
(1S,2S)-2-benzyl-1,2,11,12-tetrahydrochrysen-1-amine has a molecular weight of 337.47 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-benzyl-1,2,11,12-tetrahydrochrysen-1-amine is sourced from PubChem (CID 174735552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).