N-benzyl-3-(4-methoxybutoxy)-2,2-dimethylpropan-1-amine

C17H29NO2 — CID 104648302

IUPACN-benzyl-3-(4-methoxybutoxy)-2,2-dimethylpropan-1-amine
SMILESCOCCCCOCC(C)(C)CNCc1ccccc1
InChIInChI=1S/C17H29NO2/c1-17(2,15-20-12-8-7-11-19-3)14-18-13-16-9-5-4-6-10-16/h4-6,9-10,18H,7-8,11-15H2,1-3H3
InChIKeyWNJAWXYNWRTIDX-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.25
Rot. Bonds11

About N-benzyl-3-(4-methoxybutoxy)-2,2-dimethylpropan-1-amine

N-benzyl-3-(4-methoxybutoxy)-2,2-dimethylpropan-1-amine (PubChem CID 104648302) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is N-benzyl-3-(4-methoxybutoxy)-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(4-methoxybutoxy)-2,2-dimethylpropan-1-amine
PubChem CID104648302
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC NameN-benzyl-3-(4-methoxybutoxy)-2,2-dimethylpropan-1-amine
SMILESCOCCCCOCC(C)(C)CNCc1ccccc1
InChIInChI=1S/C17H29NO2/c1-17(2,15-20-12-8-7-11-19-3)14-18-13-16-9-5-4-6-10-16/h4-6,9-10,18H,7-8,11-15H2,1-3H3
InChIKeyWNJAWXYNWRTIDX-UHFFFAOYSA-N
XLogP3.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-benzyl-3-(4-methoxybutoxy)-2,2-dimethylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(benzylamino)-2,2-dimethylpropoxy]propan-1-ol
CID 106938875
N-benzyl-2,2-dimethyl-3-(4-methylpentoxy)propan-1-amine
CID 115925386
N-benzyl-3-(3-methoxy-3-methylbutoxy)-2,2-dimethylpropan-1-amine
CID 103034495
N-benzyl-3-ethoxy-2,2-dimethylpropan-1-amine
CID 112568802
N-benzyl-3-[2-(dimethylamino)ethoxy]-2,2-dimethylpropan-1-amine
CID 112568841
N-ethyl-2,2-dimethyl-3-(3-phenylpropoxy)propan-1-amine
CID 79626256
2,2-dimethyl-N-(2-methylpropyl)-3-(3-phenylpropoxy)propan-1-amine
CID 79626902
N-benzyl-2,2-dimethyl-3-(pyridin-2-ylmethoxy)propan-1-amine
CID 115925354
2-[3-(benzylamino)-2,2-dimethylpropoxy]-N-carbamoylacetamide
CID 106938877
N'-benzyl-N-(3-methoxypropyl)ethane-1,2-diamine;carbanide;methoxymethane;uranium(2+)
CID 169243785
N-benzyl-2-methoxyethanamine;fluoromethane
CID 176962791
3-[2-(3-methoxypropoxy)ethoxy]-N,2,2-trimethylpropan-1-amine
CID 103181128

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(4-methoxybutoxy)-2,2-dimethylpropan-1-amine?
The IUPAC name of N-benzyl-3-(4-methoxybutoxy)-2,2-dimethylpropan-1-amine (CID 104648302) is N-benzyl-3-(4-methoxybutoxy)-2,2-dimethylpropan-1-amine.
What is the SMILES notation for N-benzyl-3-(4-methoxybutoxy)-2,2-dimethylpropan-1-amine?
The canonical SMILES for N-benzyl-3-(4-methoxybutoxy)-2,2-dimethylpropan-1-amine is COCCCCOCC(C)(C)CNCc1ccccc1.
What is the InChIKey of N-benzyl-3-(4-methoxybutoxy)-2,2-dimethylpropan-1-amine?
The InChIKey is WNJAWXYNWRTIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-17(2,15-20-12-8-7-11-19-3)14-18-13-16-9-5-4-6-10-16/h4-6,9-10,18H,7-8,11-15H2,1-3H3.
What are the key properties of N-benzyl-3-(4-methoxybutoxy)-2,2-dimethylpropan-1-amine?
N-benzyl-3-(4-methoxybutoxy)-2,2-dimethylpropan-1-amine has a molecular weight of 279.42 g/mol, XLogP of 3.25, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(4-methoxybutoxy)-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 104648302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).