N-methyl-1-[(1S,2R)-2-octylcyclopropyl]hexadecan-8-amine

C28H57N — CID 135356098

IUPACN-methyl-1-[(1S,2R)-2-octylcyclopropyl]hexadecan-8-amine
SMILESCCCCCCCCC(CCCCCCC[C@H]1C[C@H]1CCCCCCCC)NC
InChIInChI=1S/C28H57N/c1-4-6-8-10-13-17-21-26-25-27(26)22-18-14-12-16-20-24-28(29-3)23-19-15-11-9-7-5-2/h26-29H,4-25H2,1-3H3/t26-,27+,28?/m1/s1
InChIKeyIUCSKBCFDVGBGB-ANUFDVCNSA-N
MW407.77 g/mol
LogP9.44
Rot. Bonds23

About N-methyl-1-[(1S,2R)-2-octylcyclopropyl]hexadecan-8-amine

N-methyl-1-[(1S,2R)-2-octylcyclopropyl]hexadecan-8-amine (PubChem CID 135356098) has the molecular formula C28H57N and a molecular weight of 407.77 g/mol. Its IUPAC name is N-methyl-1-[(1S,2R)-2-octylcyclopropyl]hexadecan-8-amine.

Molecular Properties

Compound NameN-methyl-1-[(1S,2R)-2-octylcyclopropyl]hexadecan-8-amine
PubChem CID135356098
Molecular FormulaC28H57N
Molecular Weight407.77 g/mol
Exact Mass407.45
IUPAC NameN-methyl-1-[(1S,2R)-2-octylcyclopropyl]hexadecan-8-amine
SMILESCCCCCCCCC(CCCCCCC[C@H]1C[C@H]1CCCCCCCC)NC
InChIInChI=1S/C28H57N/c1-4-6-8-10-13-17-21-26-25-27(26)22-18-14-12-16-20-24-28(29-3)23-19-15-11-9-7-5-2/h26-29H,4-25H2,1-3H3/t26-,27+,28?/m1/s1
InChIKeyIUCSKBCFDVGBGB-ANUFDVCNSA-N
XLogP9.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.77
LogP ≤ 59.44
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

N-methylheptadecan-9-amine;hydrochloride
CID 175813537
1-hexyl-2-undecylcyclopropane
CID 58049498
1,2-dioctylcyclopropane
CID 21337627
N-methyl-6-[2-[6-(methylamino)hexyl]-4,5-dioctylcyclohexyl]hexan-1-amine
CID 70916013
1-cyclopropyl-N-methyltetradecan-3-amine
CID 104995022
N-methylundecan-4-amine
CID 60996531
1-propyl-2-undecylcyclopropane
CID 123636027
1-butyl-2-[8-(2-butylcyclopropyl)octyl]cyclopropane
CID 23590146
trans-(1S,2S)-1-butyl-2-pentylcyclopropane
CID 91692463
1-(2-dodecylcyclopropyl)-N,N-dimethyltetradecan-5-amine
CID 126711427
(8S)-N,N-dimethyl-1-[(2R)-2-octylcyclopropyl]pentadecan-8-amine
CID 126566336
N,N-dimethyl-21-[(1S,2R)-2-octylcyclopropyl]henicosan-10-amine
CID 56944623

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(1S,2R)-2-octylcyclopropyl]hexadecan-8-amine?
The IUPAC name of N-methyl-1-[(1S,2R)-2-octylcyclopropyl]hexadecan-8-amine (CID 135356098) is N-methyl-1-[(1S,2R)-2-octylcyclopropyl]hexadecan-8-amine.
What is the SMILES notation for N-methyl-1-[(1S,2R)-2-octylcyclopropyl]hexadecan-8-amine?
The canonical SMILES for N-methyl-1-[(1S,2R)-2-octylcyclopropyl]hexadecan-8-amine is CCCCCCCCC(CCCCCCC[C@H]1C[C@H]1CCCCCCCC)NC.
What is the InChIKey of N-methyl-1-[(1S,2R)-2-octylcyclopropyl]hexadecan-8-amine?
The InChIKey is IUCSKBCFDVGBGB-ANUFDVCNSA-N. The full InChI is InChI=1S/C28H57N/c1-4-6-8-10-13-17-21-26-25-27(26)22-18-14-12-16-20-24-28(29-3)23-19-15-11-9-7-5-2/h26-29H,4-25H2,1-3H3/t26-,27+,28?/m1/s1.
What are the key properties of N-methyl-1-[(1S,2R)-2-octylcyclopropyl]hexadecan-8-amine?
N-methyl-1-[(1S,2R)-2-octylcyclopropyl]hexadecan-8-amine has a molecular weight of 407.77 g/mol, XLogP of 9.44, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(1S,2R)-2-octylcyclopropyl]hexadecan-8-amine is sourced from PubChem (CID 135356098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).