3-[1,2,2-tris(2-octyldodecyl)cyclopentyl]propan-1-amine

C68H137N — CID 18757676

IUPAC3-[1,2,2-tris(2-octyldodecyl)cyclopentyl]propan-1-amine
SMILESCCCCCCCCCCC(CCCCCCCC)CC1(CCCN)CCCC1(CC(CCCCCCCC)CCCCCCCCCC)CC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C68H137N/c1-7-13-19-25-31-34-40-46-52-64(51-43-37-28-22-16-10-4)61-67(59-50-60-69)57-49-58-68(67,62-65(53-44-38-29-23-17-11-5)55-47-41-35-32-26-20-14-8-2)63-66(54-45-39-30-24-18-12-6)56-48-42-36-33-27-21-15-9-3/h64-66H,7-63,69H2,1-6H3
InChIKeyKHTHATHEXNXXGW-UHFFFAOYSA-N
MW968.85 g/mol
LogP24.75
Rot. Bonds57

About 3-[1,2,2-tris(2-octyldodecyl)cyclopentyl]propan-1-amine

3-[1,2,2-tris(2-octyldodecyl)cyclopentyl]propan-1-amine (PubChem CID 18757676) has the molecular formula C68H137N and a molecular weight of 968.85 g/mol. Its IUPAC name is 3-[1,2,2-tris(2-octyldodecyl)cyclopentyl]propan-1-amine.

Molecular Properties

Compound Name3-[1,2,2-tris(2-octyldodecyl)cyclopentyl]propan-1-amine
PubChem CID18757676
Molecular FormulaC68H137N
Molecular Weight968.85 g/mol
Exact Mass968.08
IUPAC Name3-[1,2,2-tris(2-octyldodecyl)cyclopentyl]propan-1-amine
SMILESCCCCCCCCCCC(CCCCCCCC)CC1(CCCN)CCCC1(CC(CCCCCCCC)CCCCCCCCCC)CC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C68H137N/c1-7-13-19-25-31-34-40-46-52-64(51-43-37-28-22-16-10-4)61-67(59-50-60-69)57-49-58-68(67,62-65(53-44-38-29-23-17-11-5)55-47-41-35-32-26-20-14-8-2)63-66(54-45-39-30-24-18-12-6)56-48-42-36-33-27-21-15-9-3/h64-66H,7-63,69H2,1-6H3
InChIKeyKHTHATHEXNXXGW-UHFFFAOYSA-N
XLogP24.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds57
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.85
LogP ≤ 524.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2-tetra(undecyl)cyclopentane
CID 18757655
5-hexyldodecan-1-amine
CID 129015386
4-hexylundecan-1-amine
CID 167174040
4-heptylundecan-1-amine
CID 146490531
3-octadecyldocosan-1-amine
CID 175605892
1,1,2,2-tetra(pentadecyl)cyclohexane
CID 175058240
5-[4-(tridecylamino)butyl]undecane-1,11-diamine
CID 139942223
2-dodecylhexadecan-1-amine
CID 23048605
(2S)-2-hexyldecan-1-amine
CID 129368307
2-hexyloctadecan-1-amine
CID 87546751
(3R)-3-ethylnonan-1-amine
CID 163925868
6-pentyldocosane
CID 90762104

Frequently Asked Questions

What is the IUPAC name of 3-[1,2,2-tris(2-octyldodecyl)cyclopentyl]propan-1-amine?
The IUPAC name of 3-[1,2,2-tris(2-octyldodecyl)cyclopentyl]propan-1-amine (CID 18757676) is 3-[1,2,2-tris(2-octyldodecyl)cyclopentyl]propan-1-amine.
What is the SMILES notation for 3-[1,2,2-tris(2-octyldodecyl)cyclopentyl]propan-1-amine?
The canonical SMILES for 3-[1,2,2-tris(2-octyldodecyl)cyclopentyl]propan-1-amine is CCCCCCCCCCC(CCCCCCCC)CC1(CCCN)CCCC1(CC(CCCCCCCC)CCCCCCCCCC)CC(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 3-[1,2,2-tris(2-octyldodecyl)cyclopentyl]propan-1-amine?
The InChIKey is KHTHATHEXNXXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H137N/c1-7-13-19-25-31-34-40-46-52-64(51-43-37-28-22-16-10-4)61-67(59-50-60-69)57-49-58-68(67,62-65(53-44-38-29-23-17-11-5)55-47-41-35-32-26-20-14-8-2)63-66(54-45-39-30-24-18-12-6)56-48-42-36-33-27-21-15-9-3/h64-66H,7-63,69H2,1-6H3.
What are the key properties of 3-[1,2,2-tris(2-octyldodecyl)cyclopentyl]propan-1-amine?
3-[1,2,2-tris(2-octyldodecyl)cyclopentyl]propan-1-amine has a molecular weight of 968.85 g/mol, XLogP of 24.75, 57 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2,2-tris(2-octyldodecyl)cyclopentyl]propan-1-amine is sourced from PubChem (CID 18757676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).