N-[(4-dodecoxynaphthalen-1-yl)methyl]-2-(2-fluorophenyl)ethanamine

C31H42FNO — CID 67186944

IUPACN-[(4-dodecoxynaphthalen-1-yl)methyl]-2-(2-fluorophenyl)ethanamine
SMILESCCCCCCCCCCCCOc1ccc(CNCCc2ccccc2F)c2ccccc12
InChIInChI=1S/C31H42FNO/c1-2-3-4-5-6-7-8-9-10-15-24-34-31-21-20-27(28-17-12-13-18-29(28)31)25-33-23-22-26-16-11-14-19-30(26)32/h11-14,16-21,33H,2-10,15,22-25H2,1H3
InChIKeyBBASLPLTNIDZNU-UHFFFAOYSA-N
MW463.68 g/mol
LogP8.61
Rot. Bonds17

About N-[(4-dodecoxynaphthalen-1-yl)methyl]-2-(2-fluorophenyl)ethanamine

N-[(4-dodecoxynaphthalen-1-yl)methyl]-2-(2-fluorophenyl)ethanamine (PubChem CID 67186944) has the molecular formula C31H42FNO and a molecular weight of 463.68 g/mol. Its IUPAC name is N-[(4-dodecoxynaphthalen-1-yl)methyl]-2-(2-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-dodecoxynaphthalen-1-yl)methyl]-2-(2-fluorophenyl)ethanamine
PubChem CID67186944
Molecular FormulaC31H42FNO
Molecular Weight463.68 g/mol
Exact Mass463.33
IUPAC NameN-[(4-dodecoxynaphthalen-1-yl)methyl]-2-(2-fluorophenyl)ethanamine
SMILESCCCCCCCCCCCCOc1ccc(CNCCc2ccccc2F)c2ccccc12
InChIInChI=1S/C31H42FNO/c1-2-3-4-5-6-7-8-9-10-15-24-34-31-21-20-27(28-17-12-13-18-29(28)31)25-33-23-22-26-16-11-14-19-30(26)32/h11-14,16-21,33H,2-10,15,22-25H2,1H3
InChIKeyBBASLPLTNIDZNU-UHFFFAOYSA-N
XLogP8.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.68
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenyl)-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine;oxalic acid
CID 17367744
3-[(4-heptoxynaphthalen-1-yl)methylamino]propylphosphonic acid
CID 118469125
N,N'-bis[(4-propoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid
CID 44531924
1,4-didodecoxynaphthalene
CID 21304164
N-[(2-fluorophenyl)methyl]hexadecan-1-amine
CID 54795853
N-[2-(2-fluorophenyl)ethyl]pentan-1-amine
CID 28576989
N-[(2-fluorophenyl)methyl]octan-1-amine
CID 4722837
N-[(2-butoxy-3-fluorophenyl)methyl]propan-1-amine
CID 112609722
1-(bromomethyl)-4-dodecoxynaphthalene
CID 57081805
N-[(2-hexoxyphenyl)methyl]hexan-1-amine
CID 54807624
N-[(2-pentoxyphenyl)methyl]octan-1-amine
CID 54807880
N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17212617

Frequently Asked Questions

What is the IUPAC name of N-[(4-dodecoxynaphthalen-1-yl)methyl]-2-(2-fluorophenyl)ethanamine?
The IUPAC name of N-[(4-dodecoxynaphthalen-1-yl)methyl]-2-(2-fluorophenyl)ethanamine (CID 67186944) is N-[(4-dodecoxynaphthalen-1-yl)methyl]-2-(2-fluorophenyl)ethanamine.
What is the SMILES notation for N-[(4-dodecoxynaphthalen-1-yl)methyl]-2-(2-fluorophenyl)ethanamine?
The canonical SMILES for N-[(4-dodecoxynaphthalen-1-yl)methyl]-2-(2-fluorophenyl)ethanamine is CCCCCCCCCCCCOc1ccc(CNCCc2ccccc2F)c2ccccc12.
What is the InChIKey of N-[(4-dodecoxynaphthalen-1-yl)methyl]-2-(2-fluorophenyl)ethanamine?
The InChIKey is BBASLPLTNIDZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FNO/c1-2-3-4-5-6-7-8-9-10-15-24-34-31-21-20-27(28-17-12-13-18-29(28)31)25-33-23-22-26-16-11-14-19-30(26)32/h11-14,16-21,33H,2-10,15,22-25H2,1H3.
What are the key properties of N-[(4-dodecoxynaphthalen-1-yl)methyl]-2-(2-fluorophenyl)ethanamine?
N-[(4-dodecoxynaphthalen-1-yl)methyl]-2-(2-fluorophenyl)ethanamine has a molecular weight of 463.68 g/mol, XLogP of 8.61, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-dodecoxynaphthalen-1-yl)methyl]-2-(2-fluorophenyl)ethanamine is sourced from PubChem (CID 67186944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).