[3-[7-[3-[(benzylamino)methyl]phenyl]naphthalen-2-yl]phenyl]methanamine;phenylmethanamine;phenylmethanediamine;toluene

C52H55N5 — CID 142441809

IUPAC[3-[7-[3-[(benzylamino)methyl]phenyl]naphthalen-2-yl]phenyl]methanamine;phenylmethanamine;phenylmethanediamine;toluene
SMILESCc1ccccc1.NC(N)c1ccccc1.NCc1cccc(-c2ccc3ccc(-c4cccc(CNCc5ccccc5)c4)cc3c2)c1.NCc1ccccc1
InChIInChI=1S/C31H28N2.C7H10N2.C7H9N.C7H8/c32-20-24-8-4-10-27(16-24)29-14-12-26-13-15-30(19-31(26)18-29)28-11-5-9-25(17-28)22-33-21-23-6-2-1-3-7-23;8-7(9)6-4-2-1-3-5-6;8-6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7/h1-19,33H,20-22,32H2;1-5,7H,8-9H2;1-5H,6,8H2;2-6H,1H3
InChIKeyNBVPSRJISUFDQT-UHFFFAOYSA-N
MW750.05 g/mol
LogP10.67
Rot. Bonds9

About [3-[7-[3-[(benzylamino)methyl]phenyl]naphthalen-2-yl]phenyl]methanamine;phenylmethanamine;phenylmethanediamine;toluene

[3-[7-[3-[(benzylamino)methyl]phenyl]naphthalen-2-yl]phenyl]methanamine;phenylmethanamine;phenylmethanediamine;toluene (PubChem CID 142441809) has the molecular formula C52H55N5 and a molecular weight of 750.05 g/mol. Its IUPAC name is [3-[7-[3-[(benzylamino)methyl]phenyl]naphthalen-2-yl]phenyl]methanamine;phenylmethanamine;phenylmethanediamine;toluene.

Molecular Properties

Compound Name[3-[7-[3-[(benzylamino)methyl]phenyl]naphthalen-2-yl]phenyl]methanamine;phenylmethanamine;phenylmethanediamine;toluene
PubChem CID142441809
Molecular FormulaC52H55N5
Molecular Weight750.05 g/mol
Exact Mass749.45
IUPAC Name[3-[7-[3-[(benzylamino)methyl]phenyl]naphthalen-2-yl]phenyl]methanamine;phenylmethanamine;phenylmethanediamine;toluene
SMILESCc1ccccc1.NC(N)c1ccccc1.NCc1cccc(-c2ccc3ccc(-c4cccc(CNCc5ccccc5)c4)cc3c2)c1.NCc1ccccc1
InChIInChI=1S/C31H28N2.C7H10N2.C7H9N.C7H8/c32-20-24-8-4-10-27(16-24)29-14-12-26-13-15-30(19-31(26)18-29)28-11-5-9-25(17-28)22-33-21-23-6-2-1-3-7-23;8-7(9)6-4-2-1-3-5-6;8-6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7/h1-19,33H,20-22,32H2;1-5,7H,8-9H2;1-5H,6,8H2;2-6H,1H3
InChIKeyNBVPSRJISUFDQT-UHFFFAOYSA-N
XLogP10.67
TPSA116.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.05
LogP ≤ 510.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[7-[3-[(benzylamino)methyl]phenyl]naphthalen-2-yl]phenyl]methanamine;phenylmethanamine;phenylmethanediamine;toluene?
The IUPAC name of [3-[7-[3-[(benzylamino)methyl]phenyl]naphthalen-2-yl]phenyl]methanamine;phenylmethanamine;phenylmethanediamine;toluene (CID 142441809) is [3-[7-[3-[(benzylamino)methyl]phenyl]naphthalen-2-yl]phenyl]methanamine;phenylmethanamine;phenylmethanediamine;toluene.
What is the SMILES notation for [3-[7-[3-[(benzylamino)methyl]phenyl]naphthalen-2-yl]phenyl]methanamine;phenylmethanamine;phenylmethanediamine;toluene?
The canonical SMILES for [3-[7-[3-[(benzylamino)methyl]phenyl]naphthalen-2-yl]phenyl]methanamine;phenylmethanamine;phenylmethanediamine;toluene is Cc1ccccc1.NC(N)c1ccccc1.NCc1cccc(-c2ccc3ccc(-c4cccc(CNCc5ccccc5)c4)cc3c2)c1.NCc1ccccc1.
What is the InChIKey of [3-[7-[3-[(benzylamino)methyl]phenyl]naphthalen-2-yl]phenyl]methanamine;phenylmethanamine;phenylmethanediamine;toluene?
The InChIKey is NBVPSRJISUFDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2.C7H10N2.C7H9N.C7H8/c32-20-24-8-4-10-27(16-24)29-14-12-26-13-15-30(19-31(26)18-29)28-11-5-9-25(17-28)22-33-21-23-6-2-1-3-7-23;8-7(9)6-4-2-1-3-5-6;8-6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7/h1-19,33H,20-22,32H2;1-5,7H,8-9H2;1-5H,6,8H2;2-6H,1H3.
What are the key properties of [3-[7-[3-[(benzylamino)methyl]phenyl]naphthalen-2-yl]phenyl]methanamine;phenylmethanamine;phenylmethanediamine;toluene?
[3-[7-[3-[(benzylamino)methyl]phenyl]naphthalen-2-yl]phenyl]methanamine;phenylmethanamine;phenylmethanediamine;toluene has a molecular weight of 750.05 g/mol, XLogP of 10.67, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-[3-[(benzylamino)methyl]phenyl]naphthalen-2-yl]phenyl]methanamine;phenylmethanamine;phenylmethanediamine;toluene is sourced from PubChem (CID 142441809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).