N-(3,3-diethoxypropyl)-4-methylpentan-1-amine

C13H29NO2 — CID 81095223

IUPACN-(3,3-diethoxypropyl)-4-methylpentan-1-amine
SMILESCCOC(CCNCCCC(C)C)OCC
InChIInChI=1S/C13H29NO2/c1-5-15-13(16-6-2)9-11-14-10-7-8-12(3)4/h12-14H,5-11H2,1-4H3
InChIKeyKHWULJNLSGOALY-UHFFFAOYSA-N
MW231.38 g/mol
LogP2.80
Rot. Bonds11

About N-(3,3-diethoxypropyl)-4-methylpentan-1-amine

N-(3,3-diethoxypropyl)-4-methylpentan-1-amine (PubChem CID 81095223) has the molecular formula C13H29NO2 and a molecular weight of 231.38 g/mol. Its IUPAC name is N-(3,3-diethoxypropyl)-4-methylpentan-1-amine.

Molecular Properties

Compound NameN-(3,3-diethoxypropyl)-4-methylpentan-1-amine
PubChem CID81095223
Molecular FormulaC13H29NO2
Molecular Weight231.38 g/mol
Exact Mass231.22
IUPAC NameN-(3,3-diethoxypropyl)-4-methylpentan-1-amine
SMILESCCOC(CCNCCCC(C)C)OCC
InChIInChI=1S/C13H29NO2/c1-5-15-13(16-6-2)9-11-14-10-7-8-12(3)4/h12-14H,5-11H2,1-4H3
InChIKeyKHWULJNLSGOALY-UHFFFAOYSA-N
XLogP2.80
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(3,3-diethoxypropyl)-7-methyloctan-1-amine
CID 107814867
N-(3,3-diethoxypropyl)-3,3-diethoxypropan-1-amine
CID 88541962
N-(3,3-diethoxypropyl)decan-1-amine
CID 81093302
N-(3-butoxypropyl)-3,3-diethoxypropan-1-amine
CID 113481083
N-(3,3-diethoxypropyl)-5,5,5-trifluoropentan-1-amine
CID 113327405
N,N'-bis(3,3-diethoxypropyl)butane-1,4-diamine;bis(nitric acid)
CID 71361975
5-(3,3-diethoxypropylamino)pentanamide
CID 114162185
3-methyl-N-(3-propan-2-yloxypropyl)butan-1-amine
CID 28726639
N-(4-methylpentyl)tetradecan-1-amine
CID 143841581
3,3-diethoxy-N-(3-phenoxypropyl)propan-1-amine
CID 81094197
N-(2,2-difluoroethyl)-3,3-diethoxypropan-1-amine
CID 115406800
4-ethoxy-N-propylpentan-1-amine
CID 62446191

Frequently Asked Questions

What is the IUPAC name of N-(3,3-diethoxypropyl)-4-methylpentan-1-amine?
The IUPAC name of N-(3,3-diethoxypropyl)-4-methylpentan-1-amine (CID 81095223) is N-(3,3-diethoxypropyl)-4-methylpentan-1-amine.
What is the SMILES notation for N-(3,3-diethoxypropyl)-4-methylpentan-1-amine?
The canonical SMILES for N-(3,3-diethoxypropyl)-4-methylpentan-1-amine is CCOC(CCNCCCC(C)C)OCC.
What is the InChIKey of N-(3,3-diethoxypropyl)-4-methylpentan-1-amine?
The InChIKey is KHWULJNLSGOALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO2/c1-5-15-13(16-6-2)9-11-14-10-7-8-12(3)4/h12-14H,5-11H2,1-4H3.
What are the key properties of N-(3,3-diethoxypropyl)-4-methylpentan-1-amine?
N-(3,3-diethoxypropyl)-4-methylpentan-1-amine has a molecular weight of 231.38 g/mol, XLogP of 2.80, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-diethoxypropyl)-4-methylpentan-1-amine is sourced from PubChem (CID 81095223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).