N'-[1-[4-[3-(4-tert-butylphenoxy)propoxy]phenyl]ethyl]-N-methylpropane-1,3-diamine

C25H38N2O2 — CID 21422430

IUPACN'-[1-[4-[3-(4-tert-butylphenoxy)propoxy]phenyl]ethyl]-N-methylpropane-1,3-diamine
SMILESCNCCCNC(C)c1ccc(OCCCOc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H38N2O2/c1-20(27-17-6-16-26-5)21-8-12-23(13-9-21)28-18-7-19-29-24-14-10-22(11-15-24)25(2,3)4/h8-15,20,26-27H,6-7,16-19H2,1-5H3
InChIKeyKFYSMWHXPJPTLM-UHFFFAOYSA-N
MW398.59 g/mol
LogP5.09
Rot. Bonds12

About N'-[1-[4-[3-(4-tert-butylphenoxy)propoxy]phenyl]ethyl]-N-methylpropane-1,3-diamine

N'-[1-[4-[3-(4-tert-butylphenoxy)propoxy]phenyl]ethyl]-N-methylpropane-1,3-diamine (PubChem CID 21422430) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is N'-[1-[4-[3-(4-tert-butylphenoxy)propoxy]phenyl]ethyl]-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[1-[4-[3-(4-tert-butylphenoxy)propoxy]phenyl]ethyl]-N-methylpropane-1,3-diamine
PubChem CID21422430
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC NameN'-[1-[4-[3-(4-tert-butylphenoxy)propoxy]phenyl]ethyl]-N-methylpropane-1,3-diamine
SMILESCNCCCNC(C)c1ccc(OCCCOc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H38N2O2/c1-20(27-17-6-16-26-5)21-8-12-23(13-9-21)28-18-7-19-29-24-14-10-22(11-15-24)25(2,3)4/h8-15,20,26-27H,6-7,16-19H2,1-5H3
InChIKeyKFYSMWHXPJPTLM-UHFFFAOYSA-N
XLogP5.09
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-tert-butylphenoxy)-N-methylbutan-1-amine
CID 62454221
N-[1-(4-ethoxyphenyl)ethyl]-4-methylpentan-1-amine
CID 54914008
3-(4-methoxyphenoxy)-N-[(1R)-1-phenylethyl]propan-1-amine
CID 2183586
N-[1-(4-tert-butylphenyl)ethyl]hex-5-yn-1-amine
CID 106209655
5-methoxy-N-[1-(4-propoxyphenyl)ethyl]pentan-1-amine
CID 103779924
N-methyl-N'-[1-[3-(3-phenylpropoxy)phenyl]ethyl]propane-1,3-diamine
CID 21422403
1-(4-tert-butylphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 63827300
N-tert-butyl-5-(4-tert-butylphenoxy)pentan-1-amine
CID 63497163
N-[2-(4-tert-butylphenoxy)ethyl]-1-methoxypropan-2-amine
CID 60688624
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,4-dimethylpentan-1-amine
CID 114209430
N-[1-(3,4-dimethylphenyl)ethyl]-3-phenoxypropan-1-amine
CID 63476953
N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-methylpropan-1-amine
CID 100558104

Frequently Asked Questions

What is the IUPAC name of N'-[1-[4-[3-(4-tert-butylphenoxy)propoxy]phenyl]ethyl]-N-methylpropane-1,3-diamine?
The IUPAC name of N'-[1-[4-[3-(4-tert-butylphenoxy)propoxy]phenyl]ethyl]-N-methylpropane-1,3-diamine (CID 21422430) is N'-[1-[4-[3-(4-tert-butylphenoxy)propoxy]phenyl]ethyl]-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[1-[4-[3-(4-tert-butylphenoxy)propoxy]phenyl]ethyl]-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-[1-[4-[3-(4-tert-butylphenoxy)propoxy]phenyl]ethyl]-N-methylpropane-1,3-diamine is CNCCCNC(C)c1ccc(OCCCOc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N'-[1-[4-[3-(4-tert-butylphenoxy)propoxy]phenyl]ethyl]-N-methylpropane-1,3-diamine?
The InChIKey is KFYSMWHXPJPTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-20(27-17-6-16-26-5)21-8-12-23(13-9-21)28-18-7-19-29-24-14-10-22(11-15-24)25(2,3)4/h8-15,20,26-27H,6-7,16-19H2,1-5H3.
What are the key properties of N'-[1-[4-[3-(4-tert-butylphenoxy)propoxy]phenyl]ethyl]-N-methylpropane-1,3-diamine?
N'-[1-[4-[3-(4-tert-butylphenoxy)propoxy]phenyl]ethyl]-N-methylpropane-1,3-diamine has a molecular weight of 398.59 g/mol, XLogP of 5.09, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[4-[3-(4-tert-butylphenoxy)propoxy]phenyl]ethyl]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 21422430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).