N,N'-dibenzyl-N,N'-bis(naphthalen-1-ylmethyl)but-2-ene-1,4-diamine

C40H38N2 — CID 72747626

IUPACN,N'-dibenzyl-N,N'-bis(naphthalen-1-ylmethyl)but-2-ene-1,4-diamine
SMILESC(=CCN(Cc1ccccc1)Cc1cccc2ccccc12)CN(Cc1ccccc1)Cc1cccc2ccccc12
InChIInChI=1S/C40H38N2/c1-3-15-33(16-4-1)29-41(31-37-23-13-21-35-19-7-9-25-39(35)37)27-11-12-28-42(30-34-17-5-2-6-18-34)32-38-24-14-22-36-20-8-10-26-40(36)38/h1-26H,27-32H2
InChIKeyGACGQTUUMRLIED-UHFFFAOYSA-N
MW546.76 g/mol
LogP9.25
Rot. Bonds12

About N,N'-dibenzyl-N,N'-bis(naphthalen-1-ylmethyl)but-2-ene-1,4-diamine

N,N'-dibenzyl-N,N'-bis(naphthalen-1-ylmethyl)but-2-ene-1,4-diamine (PubChem CID 72747626) has the molecular formula C40H38N2 and a molecular weight of 546.76 g/mol. Its IUPAC name is N,N'-dibenzyl-N,N'-bis(naphthalen-1-ylmethyl)but-2-ene-1,4-diamine.

Molecular Properties

Compound NameN,N'-dibenzyl-N,N'-bis(naphthalen-1-ylmethyl)but-2-ene-1,4-diamine
PubChem CID72747626
Molecular FormulaC40H38N2
Molecular Weight546.76 g/mol
Exact Mass546.30
IUPAC NameN,N'-dibenzyl-N,N'-bis(naphthalen-1-ylmethyl)but-2-ene-1,4-diamine
SMILESC(=CCN(Cc1ccccc1)Cc1cccc2ccccc12)CN(Cc1ccccc1)Cc1cccc2ccccc12
InChIInChI=1S/C40H38N2/c1-3-15-33(16-4-1)29-41(31-37-23-13-21-35-19-7-9-25-39(35)37)27-11-12-28-42(30-34-17-5-2-6-18-34)32-38-24-14-22-36-20-8-10-26-40(36)38/h1-26H,27-32H2
InChIKeyGACGQTUUMRLIED-UHFFFAOYSA-N
XLogP9.25
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.76
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E)-4-[benzyl-[(3-hydroxy-2-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate
CID 135074749
N-(naphthalen-1-ylmethyl)-N-phenylaniline
CID 11088172
(2E,4E)-N,N-dibenzyl-5-phenylpenta-2,4-dien-1-amine
CID 10783298
hydron;(E)-N-methyl-N-(naphthalen-1-ylmethyl)-3-phenylprop-2-en-1-amine;chloride
CID 67108133
N',N'-dibenzyl-N,N-bis(cyclohexylmethyl)but-2-ene-1,4-diamine
CID 57036974
N-(naphthalen-1-ylmethyl)-N-phenylhydroxylamine
CID 15217720
2-[[benzyl(prop-2-enyl)amino]methyl]phenol
CID 11391135
(E)-N-(naphthalen-1-ylmethyl)-3-phenyl-N-propan-2-ylprop-2-en-1-amine
CID 12912976
(E)-N-benzyl-N-[(2-methoxyphenyl)methyl]-3-phenylprop-2-en-1-amine
CID 122225733
N-(2-chloroethyl)-N-(naphthalen-1-ylmethyl)prop-2-en-1-amine;hydrochloride
CID 11971939
1-benzylnaphthalene;N-methylmethanamine
CID 70612820
N-methanidyl-N-methyl-1-naphthalen-1-ylmethanamine
CID 20723537

Frequently Asked Questions

What is the IUPAC name of N,N'-dibenzyl-N,N'-bis(naphthalen-1-ylmethyl)but-2-ene-1,4-diamine?
The IUPAC name of N,N'-dibenzyl-N,N'-bis(naphthalen-1-ylmethyl)but-2-ene-1,4-diamine (CID 72747626) is N,N'-dibenzyl-N,N'-bis(naphthalen-1-ylmethyl)but-2-ene-1,4-diamine.
What is the SMILES notation for N,N'-dibenzyl-N,N'-bis(naphthalen-1-ylmethyl)but-2-ene-1,4-diamine?
The canonical SMILES for N,N'-dibenzyl-N,N'-bis(naphthalen-1-ylmethyl)but-2-ene-1,4-diamine is C(=CCN(Cc1ccccc1)Cc1cccc2ccccc12)CN(Cc1ccccc1)Cc1cccc2ccccc12.
What is the InChIKey of N,N'-dibenzyl-N,N'-bis(naphthalen-1-ylmethyl)but-2-ene-1,4-diamine?
The InChIKey is GACGQTUUMRLIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N2/c1-3-15-33(16-4-1)29-41(31-37-23-13-21-35-19-7-9-25-39(35)37)27-11-12-28-42(30-34-17-5-2-6-18-34)32-38-24-14-22-36-20-8-10-26-40(36)38/h1-26H,27-32H2.
What are the key properties of N,N'-dibenzyl-N,N'-bis(naphthalen-1-ylmethyl)but-2-ene-1,4-diamine?
N,N'-dibenzyl-N,N'-bis(naphthalen-1-ylmethyl)but-2-ene-1,4-diamine has a molecular weight of 546.76 g/mol, XLogP of 9.25, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dibenzyl-N,N'-bis(naphthalen-1-ylmethyl)but-2-ene-1,4-diamine is sourced from PubChem (CID 72747626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).