N-[6-[(1S,2R)-2-[6-(ethylamino)hexyl]cyclopropyl]hexyl]undecan-1-amine

C28H58N2 — CID 58260275

IUPACN-[6-[(1S,2R)-2-[6-(ethylamino)hexyl]cyclopropyl]hexyl]undecan-1-amine
SMILESCCCCCCCCCCCNCCCCCC[C@H]1C[C@H]1CCCCCCNCC
InChIInChI=1S/C28H58N2/c1-3-5-6-7-8-9-10-13-19-24-30-25-20-15-12-17-22-28-26-27(28)21-16-11-14-18-23-29-4-2/h27-30H,3-26H2,1-2H3/t27-,28+/m1/s1
InChIKeyDEJDSSUVZVFSMS-IZLXSDGUSA-N
MW422.79 g/mol
LogP8.25
Rot. Bonds25

About N-[6-[(1S,2R)-2-[6-(ethylamino)hexyl]cyclopropyl]hexyl]undecan-1-amine

N-[6-[(1S,2R)-2-[6-(ethylamino)hexyl]cyclopropyl]hexyl]undecan-1-amine (PubChem CID 58260275) has the molecular formula C28H58N2 and a molecular weight of 422.79 g/mol. Its IUPAC name is N-[6-[(1S,2R)-2-[6-(ethylamino)hexyl]cyclopropyl]hexyl]undecan-1-amine.

Molecular Properties

Compound NameN-[6-[(1S,2R)-2-[6-(ethylamino)hexyl]cyclopropyl]hexyl]undecan-1-amine
PubChem CID58260275
Molecular FormulaC28H58N2
Molecular Weight422.79 g/mol
Exact Mass422.46
IUPAC NameN-[6-[(1S,2R)-2-[6-(ethylamino)hexyl]cyclopropyl]hexyl]undecan-1-amine
SMILESCCCCCCCCCCCNCCCCCC[C@H]1C[C@H]1CCCCCCNCC
InChIInChI=1S/C28H58N2/c1-3-5-6-7-8-9-10-13-19-24-30-25-20-15-12-17-22-28-26-27(28)21-16-11-14-18-23-29-4-2/h27-30H,3-26H2,1-2H3/t27-,28+/m1/s1
InChIKeyDEJDSSUVZVFSMS-IZLXSDGUSA-N
XLogP8.25
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.79
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[[2-[[4-(decylamino)butylamino]methyl]cyclopropyl]methyl]-N-ethylbutane-1,4-diamine
CID 69170913
N-ethyl-N'-[[2-[(heptylamino)methyl]cyclopropyl]methyl]butane-1,4-diamine
CID 71166362
1-propyl-2-undecylcyclopropane
CID 123636027
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
N-ethyl-N'-hexadecylpropane-1,3-diamine
CID 46736046
N-ethyl-N'-hexylethane-1,2-diamine
CID 7171940
N-ethyl-N'-octadecylpropane-1,3-diamine
CID 175605866
1-butyl-2-[8-(2-butylcyclopropyl)octyl]cyclopropane
CID 23590146
N'-butyl-N-ethylnonane-1,9-diamine
CID 138750457
N-ethyltetradecan-1-amine;hydrochloride
CID 174740266

Frequently Asked Questions

What is the IUPAC name of N-[6-[(1S,2R)-2-[6-(ethylamino)hexyl]cyclopropyl]hexyl]undecan-1-amine?
The IUPAC name of N-[6-[(1S,2R)-2-[6-(ethylamino)hexyl]cyclopropyl]hexyl]undecan-1-amine (CID 58260275) is N-[6-[(1S,2R)-2-[6-(ethylamino)hexyl]cyclopropyl]hexyl]undecan-1-amine.
What is the SMILES notation for N-[6-[(1S,2R)-2-[6-(ethylamino)hexyl]cyclopropyl]hexyl]undecan-1-amine?
The canonical SMILES for N-[6-[(1S,2R)-2-[6-(ethylamino)hexyl]cyclopropyl]hexyl]undecan-1-amine is CCCCCCCCCCCNCCCCCC[C@H]1C[C@H]1CCCCCCNCC.
What is the InChIKey of N-[6-[(1S,2R)-2-[6-(ethylamino)hexyl]cyclopropyl]hexyl]undecan-1-amine?
The InChIKey is DEJDSSUVZVFSMS-IZLXSDGUSA-N. The full InChI is InChI=1S/C28H58N2/c1-3-5-6-7-8-9-10-13-19-24-30-25-20-15-12-17-22-28-26-27(28)21-16-11-14-18-23-29-4-2/h27-30H,3-26H2,1-2H3/t27-,28+/m1/s1.
What are the key properties of N-[6-[(1S,2R)-2-[6-(ethylamino)hexyl]cyclopropyl]hexyl]undecan-1-amine?
N-[6-[(1S,2R)-2-[6-(ethylamino)hexyl]cyclopropyl]hexyl]undecan-1-amine has a molecular weight of 422.79 g/mol, XLogP of 8.25, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(1S,2R)-2-[6-(ethylamino)hexyl]cyclopropyl]hexyl]undecan-1-amine is sourced from PubChem (CID 58260275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).