1-(chrysen-6-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-amine

C29H25NO — CID 174554433

IUPAC1-(chrysen-6-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-amine
SMILESNC1(OCc2cc3c4ccccc4ccc3c3ccccc23)CCCc2ccccc21
InChIInChI=1S/C29H25NO/c30-29(17-7-10-21-9-2-6-14-28(21)29)31-19-22-18-27-23-11-3-1-8-20(23)15-16-26(27)25-13-5-4-12-24(22)25/h1-6,8-9,11-16,18H,7,10,17,19,30H2
InChIKeyYOMMHHOMNHBNRP-UHFFFAOYSA-N
MW403.53 g/mol
LogP6.81
Rot. Bonds3

About 1-(chrysen-6-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-amine

1-(chrysen-6-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-amine (PubChem CID 174554433) has the molecular formula C29H25NO and a molecular weight of 403.53 g/mol. Its IUPAC name is 1-(chrysen-6-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-amine.

Molecular Properties

Compound Name1-(chrysen-6-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-amine
PubChem CID174554433
Molecular FormulaC29H25NO
Molecular Weight403.53 g/mol
Exact Mass403.19
IUPAC Name1-(chrysen-6-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-amine
SMILESNC1(OCc2cc3c4ccccc4ccc3c3ccccc23)CCCc2ccccc21
InChIInChI=1S/C29H25NO/c30-29(17-7-10-21-9-2-6-14-28(21)29)31-19-22-18-27-23-11-3-1-8-20(23)15-16-26(27)25-13-5-4-12-24(22)25/h1-6,8-9,11-16,18H,7,10,17,19,30H2
InChIKeyYOMMHHOMNHBNRP-UHFFFAOYSA-N
XLogP6.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(chrysen-6-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-amine?
The IUPAC name of 1-(chrysen-6-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-amine (CID 174554433) is 1-(chrysen-6-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-amine.
What is the SMILES notation for 1-(chrysen-6-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-amine?
The canonical SMILES for 1-(chrysen-6-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-amine is NC1(OCc2cc3c4ccccc4ccc3c3ccccc23)CCCc2ccccc21.
What is the InChIKey of 1-(chrysen-6-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-amine?
The InChIKey is YOMMHHOMNHBNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO/c30-29(17-7-10-21-9-2-6-14-28(21)29)31-19-22-18-27-23-11-3-1-8-20(23)15-16-26(27)25-13-5-4-12-24(22)25/h1-6,8-9,11-16,18H,7,10,17,19,30H2.
What are the key properties of 1-(chrysen-6-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-amine?
1-(chrysen-6-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-amine has a molecular weight of 403.53 g/mol, XLogP of 6.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chrysen-6-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-amine is sourced from PubChem (CID 174554433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).