N-[4-[4-(1,2,8,8a-tetrahydronaphthalen-1-ylamino)phenyl]cyclohexa-1,3-dien-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-amine

C32H34N2 — CID 71125096

IUPACN-[4-[4-(1,2,8,8a-tetrahydronaphthalen-1-ylamino)phenyl]cyclohexa-1,3-dien-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-amine
SMILESC1=CCC2C(=C1)C=CCC2Nc1ccc(C2=CC=C(NC3=C4C=CCCC4CC=C3)CC2)cc1
InChIInChI=1S/C32H34N2/c1-3-11-29-25(7-1)9-5-13-31(29)33-27-19-15-23(16-20-27)24-17-21-28(22-18-24)34-32-14-6-10-26-8-2-4-12-30(26)32/h1,3-7,9,12,14-17,19-21,26,29,31,33-34H,2,8,10-11,13,18,22H2
InChIKeySGXHOHWBLUUWJK-UHFFFAOYSA-N
MW446.64 g/mol
LogP7.76
Rot. Bonds5

About N-[4-[4-(1,2,8,8a-tetrahydronaphthalen-1-ylamino)phenyl]cyclohexa-1,3-dien-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-amine

N-[4-[4-(1,2,8,8a-tetrahydronaphthalen-1-ylamino)phenyl]cyclohexa-1,3-dien-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-amine (PubChem CID 71125096) has the molecular formula C32H34N2 and a molecular weight of 446.64 g/mol. Its IUPAC name is N-[4-[4-(1,2,8,8a-tetrahydronaphthalen-1-ylamino)phenyl]cyclohexa-1,3-dien-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound NameN-[4-[4-(1,2,8,8a-tetrahydronaphthalen-1-ylamino)phenyl]cyclohexa-1,3-dien-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-amine
PubChem CID71125096
Molecular FormulaC32H34N2
Molecular Weight446.64 g/mol
Exact Mass446.27
IUPAC NameN-[4-[4-(1,2,8,8a-tetrahydronaphthalen-1-ylamino)phenyl]cyclohexa-1,3-dien-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-amine
SMILESC1=CCC2C(=C1)C=CCC2Nc1ccc(C2=CC=C(NC3=C4C=CCCC4CC=C3)CC2)cc1
InChIInChI=1S/C32H34N2/c1-3-11-29-25(7-1)9-5-13-31(29)33-27-19-15-23(16-20-27)24-17-21-28(22-18-24)34-32-14-6-10-26-8-2-4-12-30(26)32/h1,3-7,9,12,14-17,19-21,26,29,31,33-34H,2,8,10-11,13,18,22H2
InChIKeySGXHOHWBLUUWJK-UHFFFAOYSA-N
XLogP7.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[4-[4-(1,2,8,8a-tetrahydronaphthalen-1-ylamino)phenyl]cyclohexa-1,3-dien-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,2,8,8a-tetrahydronaphthalen-1-ylamino)phenyl]cyclohexa-1,3-dien-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-amine?
The IUPAC name of N-[4-[4-(1,2,8,8a-tetrahydronaphthalen-1-ylamino)phenyl]cyclohexa-1,3-dien-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-amine (CID 71125096) is N-[4-[4-(1,2,8,8a-tetrahydronaphthalen-1-ylamino)phenyl]cyclohexa-1,3-dien-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-amine.
What is the SMILES notation for N-[4-[4-(1,2,8,8a-tetrahydronaphthalen-1-ylamino)phenyl]cyclohexa-1,3-dien-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-amine?
The canonical SMILES for N-[4-[4-(1,2,8,8a-tetrahydronaphthalen-1-ylamino)phenyl]cyclohexa-1,3-dien-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-amine is C1=CCC2C(=C1)C=CCC2Nc1ccc(C2=CC=C(NC3=C4C=CCCC4CC=C3)CC2)cc1.
What is the InChIKey of N-[4-[4-(1,2,8,8a-tetrahydronaphthalen-1-ylamino)phenyl]cyclohexa-1,3-dien-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-amine?
The InChIKey is SGXHOHWBLUUWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2/c1-3-11-29-25(7-1)9-5-13-31(29)33-27-19-15-23(16-20-27)24-17-21-28(22-18-24)34-32-14-6-10-26-8-2-4-12-30(26)32/h1,3-7,9,12,14-17,19-21,26,29,31,33-34H,2,8,10-11,13,18,22H2.
What are the key properties of N-[4-[4-(1,2,8,8a-tetrahydronaphthalen-1-ylamino)phenyl]cyclohexa-1,3-dien-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-amine?
N-[4-[4-(1,2,8,8a-tetrahydronaphthalen-1-ylamino)phenyl]cyclohexa-1,3-dien-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-amine has a molecular weight of 446.64 g/mol, XLogP of 7.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,2,8,8a-tetrahydronaphthalen-1-ylamino)phenyl]cyclohexa-1,3-dien-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 71125096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).