4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylnaphthalen-1-amine;hydrochloride

C33H42ClN3 — CID 70544608

IUPAC4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylnaphthalen-1-amine;hydrochloride
SMILESCCNc1ccc(C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc12.Cl
InChIInChI=1S/C33H41N3.ClH/c1-6-34-32-24-23-31(29-13-11-12-14-30(29)32)33(25-15-19-27(20-16-25)35(7-2)8-3)26-17-21-28(22-18-26)36(9-4)10-5;/h11-24,33-34H,6-10H2,1-5H3;1H
InChIKeyJQKADGRJICCXJW-UHFFFAOYSA-N
MW516.17 g/mol
LogP8.57
Rot. Bonds11

About 4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylnaphthalen-1-amine;hydrochloride

4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylnaphthalen-1-amine;hydrochloride (PubChem CID 70544608) has the molecular formula C33H42ClN3 and a molecular weight of 516.17 g/mol. Its IUPAC name is 4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylnaphthalen-1-amine;hydrochloride.

Molecular Properties

Compound Name4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylnaphthalen-1-amine;hydrochloride
PubChem CID70544608
Molecular FormulaC33H42ClN3
Molecular Weight516.17 g/mol
Exact Mass515.31
IUPAC Name4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylnaphthalen-1-amine;hydrochloride
SMILESCCNc1ccc(C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc12.Cl
InChIInChI=1S/C33H41N3.ClH/c1-6-34-32-24-23-31(29-13-11-12-14-30(29)32)33(25-15-19-27(20-16-25)35(7-2)8-3)26-17-21-28(22-18-26)36(9-4)10-5;/h11-24,33-34H,6-10H2,1-5H3;1H
InChIKeyJQKADGRJICCXJW-UHFFFAOYSA-N
XLogP8.57
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.17
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylnaphthalen-1-amine;hydrochloride?
The IUPAC name of 4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylnaphthalen-1-amine;hydrochloride (CID 70544608) is 4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylnaphthalen-1-amine;hydrochloride.
What is the SMILES notation for 4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylnaphthalen-1-amine;hydrochloride?
The canonical SMILES for 4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylnaphthalen-1-amine;hydrochloride is CCNc1ccc(C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc12.Cl.
What is the InChIKey of 4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylnaphthalen-1-amine;hydrochloride?
The InChIKey is JQKADGRJICCXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3.ClH/c1-6-34-32-24-23-31(29-13-11-12-14-30(29)32)33(25-15-19-27(20-16-25)35(7-2)8-3)26-17-21-28(22-18-26)36(9-4)10-5;/h11-24,33-34H,6-10H2,1-5H3;1H.
What are the key properties of 4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylnaphthalen-1-amine;hydrochloride?
4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylnaphthalen-1-amine;hydrochloride has a molecular weight of 516.17 g/mol, XLogP of 8.57, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[4-(diethylamino)phenyl]methyl]-N-ethylnaphthalen-1-amine;hydrochloride is sourced from PubChem (CID 70544608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).