N'-tert-butyl-N-[(3,5-dimethoxyphenyl)methyl]propane-1,3-diamine

C16H28N2O2 — CID 115572730

IUPACN'-tert-butyl-N-[(3,5-dimethoxyphenyl)methyl]propane-1,3-diamine
SMILESCOc1cc(CNCCCNC(C)(C)C)cc(OC)c1
InChIInChI=1S/C16H28N2O2/c1-16(2,3)18-8-6-7-17-12-13-9-14(19-4)11-15(10-13)20-5/h9-11,17-18H,6-8,12H2,1-5H3
InChIKeyXLWKHJOSFBFHMC-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.57
Rot. Bonds8

About N'-tert-butyl-N-[(3,5-dimethoxyphenyl)methyl]propane-1,3-diamine

N'-tert-butyl-N-[(3,5-dimethoxyphenyl)methyl]propane-1,3-diamine (PubChem CID 115572730) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is N'-tert-butyl-N-[(3,5-dimethoxyphenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-[(3,5-dimethoxyphenyl)methyl]propane-1,3-diamine
PubChem CID115572730
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC NameN'-tert-butyl-N-[(3,5-dimethoxyphenyl)methyl]propane-1,3-diamine
SMILESCOc1cc(CNCCCNC(C)(C)C)cc(OC)c1
InChIInChI=1S/C16H28N2O2/c1-16(2,3)18-8-6-7-17-12-13-9-14(19-4)11-15(10-13)20-5/h9-11,17-18H,6-8,12H2,1-5H3
InChIKeyXLWKHJOSFBFHMC-UHFFFAOYSA-N
XLogP2.57
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.57
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

N-[(3,5-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 28674357
4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126734
N'-tert-butyl-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 54807228
N-[(3,5-dimethoxyphenyl)methyl]-3-propoxypropan-1-amine
CID 82939930
1-[4-[[[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methylamino]methyl]phenyl]-N-[[4-[[[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methylamino]methyl]phenyl]methyl]methanamine
CID 101451225
1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]-N-[[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methyl]methanamine
CID 101451224
N-[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methyl]-1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methanamine
CID 101451223
5-[(3,5-dimethoxyphenyl)methylamino]-2-methylpentan-1-ol
CID 103859647
(E)-N-[(3,5-dimethoxyphenyl)methyl]pent-3-en-1-amine
CID 115628979
N'-tert-butyl-N-[(3-fluoro-4-methylphenyl)methyl]propane-1,3-diamine
CID 113410417
N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 775262
N-[(3,5-dimethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 28832043

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-[(3,5-dimethoxyphenyl)methyl]propane-1,3-diamine?
The IUPAC name of N'-tert-butyl-N-[(3,5-dimethoxyphenyl)methyl]propane-1,3-diamine (CID 115572730) is N'-tert-butyl-N-[(3,5-dimethoxyphenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-tert-butyl-N-[(3,5-dimethoxyphenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-tert-butyl-N-[(3,5-dimethoxyphenyl)methyl]propane-1,3-diamine is COc1cc(CNCCCNC(C)(C)C)cc(OC)c1.
What is the InChIKey of N'-tert-butyl-N-[(3,5-dimethoxyphenyl)methyl]propane-1,3-diamine?
The InChIKey is XLWKHJOSFBFHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-16(2,3)18-8-6-7-17-12-13-9-14(19-4)11-15(10-13)20-5/h9-11,17-18H,6-8,12H2,1-5H3.
What are the key properties of N'-tert-butyl-N-[(3,5-dimethoxyphenyl)methyl]propane-1,3-diamine?
N'-tert-butyl-N-[(3,5-dimethoxyphenyl)methyl]propane-1,3-diamine has a molecular weight of 280.41 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-[(3,5-dimethoxyphenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 115572730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).