N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine

C22H31FN2O2 — CID 17214994

IUPACN',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine
SMILESCCN(CC)CCCNCc1cccc(OC)c1OCc1ccc(F)cc1
InChIInChI=1S/C22H31FN2O2/c1-4-25(5-2)15-7-14-24-16-19-8-6-9-21(26-3)22(19)27-17-18-10-12-20(23)13-11-18/h6,8-13,24H,4-5,7,14-17H2,1-3H3
InChIKeyPLCXTEZAYMKKBG-UHFFFAOYSA-N
MW374.50 g/mol
LogP4.23
Rot. Bonds12

About N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine

N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine (PubChem CID 17214994) has the molecular formula C22H31FN2O2 and a molecular weight of 374.50 g/mol. Its IUPAC name is N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine
PubChem CID17214994
Molecular FormulaC22H31FN2O2
Molecular Weight374.50 g/mol
Exact Mass374.24
IUPAC NameN',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine
SMILESCCN(CC)CCCNCc1cccc(OC)c1OCc1ccc(F)cc1
InChIInChI=1S/C22H31FN2O2/c1-4-25(5-2)15-7-14-24-16-19-8-6-9-21(26-3)22(19)27-17-18-10-12-20(23)13-11-18/h6,8-13,24H,4-5,7,14-17H2,1-3H3
InChIKeyPLCXTEZAYMKKBG-UHFFFAOYSA-N
XLogP4.23
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17214963
3-butoxy-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine;hydrochloride
CID 17207628
N',N'-diethyl-N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethane-1,2-diamine
CID 4720389
1-(4-fluorophenyl)-N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]methanamine;hydrochloride
CID 17292639
N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 4721448
N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine
CID 3162182
N'-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 17054664
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291067
3-methoxy-N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]propan-1-amine
CID 17209231
N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine;dihydrochloride
CID 17215108
N',N'-dibutyl-N-[(2,3-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214645
3-(1H-benzimidazol-2-yl)-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
CID 66528571

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine (CID 17214994) is N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine is CCN(CC)CCCNCc1cccc(OC)c1OCc1ccc(F)cc1.
What is the InChIKey of N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine?
The InChIKey is PLCXTEZAYMKKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O2/c1-4-25(5-2)15-7-14-24-16-19-8-6-9-21(26-3)22(19)27-17-18-10-12-20(23)13-11-18/h6,8-13,24H,4-5,7,14-17H2,1-3H3.
What are the key properties of N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine?
N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine has a molecular weight of 374.50 g/mol, XLogP of 4.23, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 17214994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).