N-benzyl-2,2-dimethyl-3-(4-methylpentoxy)propan-1-amine

C18H31NO — CID 115925386

IUPACN-benzyl-2,2-dimethyl-3-(4-methylpentoxy)propan-1-amine
SMILESCC(C)CCCOCC(C)(C)CNCc1ccccc1
InChIInChI=1S/C18H31NO/c1-16(2)9-8-12-20-15-18(3,4)14-19-13-17-10-6-5-7-11-17/h5-7,10-11,16,19H,8-9,12-15H2,1-4H3
InChIKeyADGWIWSUDZJXBN-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.26
Rot. Bonds10

About N-benzyl-2,2-dimethyl-3-(4-methylpentoxy)propan-1-amine

N-benzyl-2,2-dimethyl-3-(4-methylpentoxy)propan-1-amine (PubChem CID 115925386) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is N-benzyl-2,2-dimethyl-3-(4-methylpentoxy)propan-1-amine.

Molecular Properties

Compound NameN-benzyl-2,2-dimethyl-3-(4-methylpentoxy)propan-1-amine
PubChem CID115925386
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC NameN-benzyl-2,2-dimethyl-3-(4-methylpentoxy)propan-1-amine
SMILESCC(C)CCCOCC(C)(C)CNCc1ccccc1
InChIInChI=1S/C18H31NO/c1-16(2)9-8-12-20-15-18(3,4)14-19-13-17-10-6-5-7-11-17/h5-7,10-11,16,19H,8-9,12-15H2,1-4H3
InChIKeyADGWIWSUDZJXBN-UHFFFAOYSA-N
XLogP4.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(benzylamino)-2,2-dimethylpropoxy]propan-1-ol
CID 106938875
N-benzyl-3-(4-methoxybutoxy)-2,2-dimethylpropan-1-amine
CID 104648302
2,2-dimethyl-N-(2-methylpropyl)-3-(3-phenylpropoxy)propan-1-amine
CID 79626902
N-benzyl-3-ethoxy-2,2-dimethylpropan-1-amine
CID 112568802
N-benzyl-3-(3-methoxy-3-methylbutoxy)-2,2-dimethylpropan-1-amine
CID 103034495
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
N-benzyl-2,2-dimethyl-3-(pyridin-2-ylmethoxy)propan-1-amine
CID 115925354
2-[3-(benzylamino)-2,2-dimethylpropoxy]-N-carbamoylacetamide
CID 106938877
1-N-benzyl-2-N,2-dimethylpropane-1,2-diamine
CID 62847859
2,2-dimethyl-3-(4-methylpentoxy)propan-1-amine
CID 79627176
N-benzyl-2-[2-(2-methylpropoxy)ethoxy]ethanamine
CID 106450220

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,2-dimethyl-3-(4-methylpentoxy)propan-1-amine?
The IUPAC name of N-benzyl-2,2-dimethyl-3-(4-methylpentoxy)propan-1-amine (CID 115925386) is N-benzyl-2,2-dimethyl-3-(4-methylpentoxy)propan-1-amine.
What is the SMILES notation for N-benzyl-2,2-dimethyl-3-(4-methylpentoxy)propan-1-amine?
The canonical SMILES for N-benzyl-2,2-dimethyl-3-(4-methylpentoxy)propan-1-amine is CC(C)CCCOCC(C)(C)CNCc1ccccc1.
What is the InChIKey of N-benzyl-2,2-dimethyl-3-(4-methylpentoxy)propan-1-amine?
The InChIKey is ADGWIWSUDZJXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-16(2)9-8-12-20-15-18(3,4)14-19-13-17-10-6-5-7-11-17/h5-7,10-11,16,19H,8-9,12-15H2,1-4H3.
What are the key properties of N-benzyl-2,2-dimethyl-3-(4-methylpentoxy)propan-1-amine?
N-benzyl-2,2-dimethyl-3-(4-methylpentoxy)propan-1-amine has a molecular weight of 277.45 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,2-dimethyl-3-(4-methylpentoxy)propan-1-amine is sourced from PubChem (CID 115925386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).