(1R)-1-phenylmethoxy-3,4,7,8-tetrahydro-2H-chrysen-1-amine

C25H25NO — CID 174585015

IUPAC(1R)-1-phenylmethoxy-3,4,7,8-tetrahydro-2H-chrysen-1-amine
SMILESN[C@@]1(OCc2ccccc2)CCCc2c1ccc1c3c(ccc21)CCC=C3
InChIInChI=1S/C25H25NO/c26-25(27-17-18-7-2-1-3-8-18)16-6-11-23-22-13-12-19-9-4-5-10-20(19)21(22)14-15-24(23)25/h1-3,5,7-8,10,12-15H,4,6,9,11,16-17,26H2/t25-/m1/s1
InChIKeyBGWCMOTWHKVAMU-RUZDIDTESA-N
MW355.48 g/mol
LogP5.46
Rot. Bonds3

About (1R)-1-phenylmethoxy-3,4,7,8-tetrahydro-2H-chrysen-1-amine

(1R)-1-phenylmethoxy-3,4,7,8-tetrahydro-2H-chrysen-1-amine (PubChem CID 174585015) has the molecular formula C25H25NO and a molecular weight of 355.48 g/mol. Its IUPAC name is (1R)-1-phenylmethoxy-3,4,7,8-tetrahydro-2H-chrysen-1-amine.

Molecular Properties

Compound Name(1R)-1-phenylmethoxy-3,4,7,8-tetrahydro-2H-chrysen-1-amine
PubChem CID174585015
Molecular FormulaC25H25NO
Molecular Weight355.48 g/mol
Exact Mass355.19
IUPAC Name(1R)-1-phenylmethoxy-3,4,7,8-tetrahydro-2H-chrysen-1-amine
SMILESN[C@@]1(OCc2ccccc2)CCCc2c1ccc1c3c(ccc21)CCC=C3
InChIInChI=1S/C25H25NO/c26-25(27-17-18-7-2-1-3-8-18)16-6-11-23-22-13-12-19-9-4-5-10-20(19)21(22)14-15-24(23)25/h1-3,5,7-8,10,12-15H,4,6,9,11,16-17,26H2/t25-/m1/s1
InChIKeyBGWCMOTWHKVAMU-RUZDIDTESA-N
XLogP5.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 67723054
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Frequently Asked Questions

What is the IUPAC name of (1R)-1-phenylmethoxy-3,4,7,8-tetrahydro-2H-chrysen-1-amine?
The IUPAC name of (1R)-1-phenylmethoxy-3,4,7,8-tetrahydro-2H-chrysen-1-amine (CID 174585015) is (1R)-1-phenylmethoxy-3,4,7,8-tetrahydro-2H-chrysen-1-amine.
What is the SMILES notation for (1R)-1-phenylmethoxy-3,4,7,8-tetrahydro-2H-chrysen-1-amine?
The canonical SMILES for (1R)-1-phenylmethoxy-3,4,7,8-tetrahydro-2H-chrysen-1-amine is N[C@@]1(OCc2ccccc2)CCCc2c1ccc1c3c(ccc21)CCC=C3.
What is the InChIKey of (1R)-1-phenylmethoxy-3,4,7,8-tetrahydro-2H-chrysen-1-amine?
The InChIKey is BGWCMOTWHKVAMU-RUZDIDTESA-N. The full InChI is InChI=1S/C25H25NO/c26-25(27-17-18-7-2-1-3-8-18)16-6-11-23-22-13-12-19-9-4-5-10-20(19)21(22)14-15-24(23)25/h1-3,5,7-8,10,12-15H,4,6,9,11,16-17,26H2/t25-/m1/s1.
What are the key properties of (1R)-1-phenylmethoxy-3,4,7,8-tetrahydro-2H-chrysen-1-amine?
(1R)-1-phenylmethoxy-3,4,7,8-tetrahydro-2H-chrysen-1-amine has a molecular weight of 355.48 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-phenylmethoxy-3,4,7,8-tetrahydro-2H-chrysen-1-amine is sourced from PubChem (CID 174585015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).