N-methyl-N'-[1-[3-(3-phenylpropoxy)phenyl]ethyl]propane-1,3-diamine

C21H30N2O — CID 21422403

IUPACN-methyl-N'-[1-[3-(3-phenylpropoxy)phenyl]ethyl]propane-1,3-diamine
SMILESCNCCCNC(C)c1cccc(OCCCc2ccccc2)c1
InChIInChI=1S/C21H30N2O/c1-18(23-15-8-14-22-2)20-12-6-13-21(17-20)24-16-7-11-19-9-4-3-5-10-19/h3-6,9-10,12-13,17-18,22-23H,7-8,11,14-16H2,1-2H3
InChIKeyJGLJNZRTGDPKRR-UHFFFAOYSA-N
MW326.48 g/mol
LogP3.96
Rot. Bonds11

About N-methyl-N'-[1-[3-(3-phenylpropoxy)phenyl]ethyl]propane-1,3-diamine

N-methyl-N'-[1-[3-(3-phenylpropoxy)phenyl]ethyl]propane-1,3-diamine (PubChem CID 21422403) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is N-methyl-N'-[1-[3-(3-phenylpropoxy)phenyl]ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-methyl-N'-[1-[3-(3-phenylpropoxy)phenyl]ethyl]propane-1,3-diamine
PubChem CID21422403
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC NameN-methyl-N'-[1-[3-(3-phenylpropoxy)phenyl]ethyl]propane-1,3-diamine
SMILESCNCCCNC(C)c1cccc(OCCCc2ccccc2)c1
InChIInChI=1S/C21H30N2O/c1-18(23-15-8-14-22-2)20-12-6-13-21(17-20)24-16-7-11-19-9-4-3-5-10-19/h3-6,9-10,12-13,17-18,22-23H,7-8,11,14-16H2,1-2H3
InChIKeyJGLJNZRTGDPKRR-UHFFFAOYSA-N
XLogP3.96
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-methoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 18357750
N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-phenylbutan-1-amine
CID 104893847
N-(2-phenylethyl)-1-(3-propan-2-yloxyphenyl)ethanamine
CID 43694648
N-[(1R)-1-(3-methylphenyl)ethyl]-3-phenoxypropan-1-amine
CID 81361126
N-[(1S)-1-(3-methylphenyl)ethyl]-3-phenylpropan-1-amine
CID 81363177
N-methyl-1-[3-(3-phenoxypropoxy)phenyl]ethanamine
CID 62936434
4-(3-methoxyphenoxy)-N-[(1S)-1-phenylethyl]butan-1-amine
CID 2184702
N-[1-(4-octoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 54804616
N-[(1S)-1-(3-methylphenyl)ethyl]-4-phenylbutan-1-amine
CID 104893840
N-[1-(3-bromophenyl)ethyl]-3-phenylpropan-1-amine
CID 43094769
(1R)-1-[3-(4-phenylbutoxy)phenyl]ethanamine
CID 104893811
N-[1-(3,5-diethoxyphenyl)ethyl]-4-phenylbutan-1-amine
CID 155595556

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[1-[3-(3-phenylpropoxy)phenyl]ethyl]propane-1,3-diamine?
The IUPAC name of N-methyl-N'-[1-[3-(3-phenylpropoxy)phenyl]ethyl]propane-1,3-diamine (CID 21422403) is N-methyl-N'-[1-[3-(3-phenylpropoxy)phenyl]ethyl]propane-1,3-diamine.
What is the SMILES notation for N-methyl-N'-[1-[3-(3-phenylpropoxy)phenyl]ethyl]propane-1,3-diamine?
The canonical SMILES for N-methyl-N'-[1-[3-(3-phenylpropoxy)phenyl]ethyl]propane-1,3-diamine is CNCCCNC(C)c1cccc(OCCCc2ccccc2)c1.
What is the InChIKey of N-methyl-N'-[1-[3-(3-phenylpropoxy)phenyl]ethyl]propane-1,3-diamine?
The InChIKey is JGLJNZRTGDPKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-18(23-15-8-14-22-2)20-12-6-13-21(17-20)24-16-7-11-19-9-4-3-5-10-19/h3-6,9-10,12-13,17-18,22-23H,7-8,11,14-16H2,1-2H3.
What are the key properties of N-methyl-N'-[1-[3-(3-phenylpropoxy)phenyl]ethyl]propane-1,3-diamine?
N-methyl-N'-[1-[3-(3-phenylpropoxy)phenyl]ethyl]propane-1,3-diamine has a molecular weight of 326.48 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[1-[3-(3-phenylpropoxy)phenyl]ethyl]propane-1,3-diamine is sourced from PubChem (CID 21422403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).