N'-[4-(2-ethoxypropan-2-yl)-14,14-dimethyl-4-octylpentadecyl]ethane-1,2-diamine

C32H68N2O — CID 150754771

IUPACN'-[4-(2-ethoxypropan-2-yl)-14,14-dimethyl-4-octylpentadecyl]ethane-1,2-diamine
SMILESCCCCCCCCC(CCCCCCCCCC(C)(C)C)(CCCNCCN)C(C)(C)OCC
InChIInChI=1S/C32H68N2O/c1-8-10-11-12-17-20-24-32(31(6,7)35-9-2,26-22-28-34-29-27-33)25-21-18-15-13-14-16-19-23-30(3,4)5/h34H,8-29,33H2,1-7H3
InChIKeyJWPRRZCZUSETMV-UHFFFAOYSA-N
MW496.91 g/mol
LogP9.42
Rot. Bonds25

About N'-[4-(2-ethoxypropan-2-yl)-14,14-dimethyl-4-octylpentadecyl]ethane-1,2-diamine

N'-[4-(2-ethoxypropan-2-yl)-14,14-dimethyl-4-octylpentadecyl]ethane-1,2-diamine (PubChem CID 150754771) has the molecular formula C32H68N2O and a molecular weight of 496.91 g/mol. Its IUPAC name is N'-[4-(2-ethoxypropan-2-yl)-14,14-dimethyl-4-octylpentadecyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(2-ethoxypropan-2-yl)-14,14-dimethyl-4-octylpentadecyl]ethane-1,2-diamine
PubChem CID150754771
Molecular FormulaC32H68N2O
Molecular Weight496.91 g/mol
Exact Mass496.53
IUPAC NameN'-[4-(2-ethoxypropan-2-yl)-14,14-dimethyl-4-octylpentadecyl]ethane-1,2-diamine
SMILESCCCCCCCCC(CCCCCCCCCC(C)(C)C)(CCCNCCN)C(C)(C)OCC
InChIInChI=1S/C32H68N2O/c1-8-10-11-12-17-20-24-32(31(6,7)35-9-2,26-22-28-34-29-27-33)25-21-18-15-13-14-16-19-23-30(3,4)5/h34H,8-29,33H2,1-7H3
InChIKeyJWPRRZCZUSETMV-UHFFFAOYSA-N
XLogP9.42
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.91
LogP ≤ 59.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

18,18-dimethyl-N-octadecylnonadecan-1-amine
CID 154404952
N-(12,12-dimethyltridecyl)hexadecan-1-amine;hydrobromide
CID 174728206
N-hexadecyl-18,18-dimethylnonadecan-1-amine;hydrochloride
CID 173196630
N'-docosylethane-1,2-diamine
CID 18783196
N'-henicosylethane-1,2-diamine
CID 22930907
N'-(4,4,5,5,6,6,7,7-octafluorotetradecyl)ethane-1,2-diamine
CID 121403391
N'-(4,4-diethoxy-4-silylbutyl)ethane-1,2-diamine
CID 173053211
N'-[2-(hexatriacontylamino)ethyl]ethane-1,2-diamine
CID 88704371
2-ethoxy-2-methylundecane
CID 150956805
N-(3,3,3-triethoxypropyl)undecan-1-amine
CID 159840900
N-hexylhexan-1-amine;propan-1-amine
CID 87675299
4-propyl-4-(triethoxymethyl)dodecane
CID 151365628

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2-ethoxypropan-2-yl)-14,14-dimethyl-4-octylpentadecyl]ethane-1,2-diamine?
The IUPAC name of N'-[4-(2-ethoxypropan-2-yl)-14,14-dimethyl-4-octylpentadecyl]ethane-1,2-diamine (CID 150754771) is N'-[4-(2-ethoxypropan-2-yl)-14,14-dimethyl-4-octylpentadecyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[4-(2-ethoxypropan-2-yl)-14,14-dimethyl-4-octylpentadecyl]ethane-1,2-diamine?
The canonical SMILES for N'-[4-(2-ethoxypropan-2-yl)-14,14-dimethyl-4-octylpentadecyl]ethane-1,2-diamine is CCCCCCCCC(CCCCCCCCCC(C)(C)C)(CCCNCCN)C(C)(C)OCC.
What is the InChIKey of N'-[4-(2-ethoxypropan-2-yl)-14,14-dimethyl-4-octylpentadecyl]ethane-1,2-diamine?
The InChIKey is JWPRRZCZUSETMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H68N2O/c1-8-10-11-12-17-20-24-32(31(6,7)35-9-2,26-22-28-34-29-27-33)25-21-18-15-13-14-16-19-23-30(3,4)5/h34H,8-29,33H2,1-7H3.
What are the key properties of N'-[4-(2-ethoxypropan-2-yl)-14,14-dimethyl-4-octylpentadecyl]ethane-1,2-diamine?
N'-[4-(2-ethoxypropan-2-yl)-14,14-dimethyl-4-octylpentadecyl]ethane-1,2-diamine has a molecular weight of 496.91 g/mol, XLogP of 9.42, 25 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2-ethoxypropan-2-yl)-14,14-dimethyl-4-octylpentadecyl]ethane-1,2-diamine is sourced from PubChem (CID 150754771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).