(8S)-N,N-dimethyl-1-[(2R)-2-octylcyclopropyl]pentadecan-8-amine

C28H57N — CID 126566336

IUPAC(8S)-N,N-dimethyl-1-[(2R)-2-octylcyclopropyl]pentadecan-8-amine
SMILESCCCCCCCC[C@@H]1CC1CCCCCCC[C@H](CCCCCCC)N(C)C
InChIInChI=1S/C28H57N/c1-5-7-9-11-14-17-21-26-25-27(26)22-18-15-12-16-20-24-28(29(3)4)23-19-13-10-8-6-2/h26-28H,5-25H2,1-4H3/t26-,27?,28+/m1/s1
InChIKeyNHKQLBKUKIHXPD-UNQNHFTRSA-N
MW407.77 g/mol
LogP9.39
Rot. Bonds22

About (8S)-N,N-dimethyl-1-[(2R)-2-octylcyclopropyl]pentadecan-8-amine

(8S)-N,N-dimethyl-1-[(2R)-2-octylcyclopropyl]pentadecan-8-amine (PubChem CID 126566336) has the molecular formula C28H57N and a molecular weight of 407.77 g/mol. Its IUPAC name is (8S)-N,N-dimethyl-1-[(2R)-2-octylcyclopropyl]pentadecan-8-amine.

Molecular Properties

Compound Name(8S)-N,N-dimethyl-1-[(2R)-2-octylcyclopropyl]pentadecan-8-amine
PubChem CID126566336
Molecular FormulaC28H57N
Molecular Weight407.77 g/mol
Exact Mass407.45
IUPAC Name(8S)-N,N-dimethyl-1-[(2R)-2-octylcyclopropyl]pentadecan-8-amine
SMILESCCCCCCCC[C@@H]1CC1CCCCCCC[C@H](CCCCCCC)N(C)C
InChIInChI=1S/C28H57N/c1-5-7-9-11-14-17-21-26-25-27(26)22-18-15-12-16-20-24-28(29(3)4)23-19-13-10-8-6-2/h26-28H,5-25H2,1-4H3/t26-,27?,28+/m1/s1
InChIKeyNHKQLBKUKIHXPD-UNQNHFTRSA-N
XLogP9.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.77
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-21-[(1S,2R)-2-octylcyclopropyl]henicosan-10-amine
CID 56944623
1-(2-dodecylcyclopropyl)-N,N-dimethyltetradecan-5-amine
CID 126711427
N,N-dimethyl-1-(2-nonylcyclopropyl)heptadecan-8-amine
CID 138529106
1-[(1S,2S)-2-(cyclopropylmethyl)cyclopropyl]-N,N-dimethylnonadecan-10-amine
CID 142721086
9-N,9-N,26-N,26-N-tetramethyl-16-[(1S,2R)-2-octylcyclopropyl]-35-[(1S,2S)-2-[[(1R,2R)-2-pentylcyclopropyl]methyl]cyclopropyl]pentatriacontane-9,26-diamine
CID 121245733
methyl 8-[2-[9-(dimethylamino)heptadecyl]cyclopropyl]octanoate
CID 71679970
ethyl 4-[2-[11-(dimethylamino)icosyl]cyclopropyl]butanoate
CID 71678300
ethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate
CID 71678297
ethyl 8-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]octanoate
CID 71678465
(10R)-N,N-dimethylheptacosan-10-amine
CID 134549801
N,N-dimethyltetracontan-19-amine
CID 45382230
N,N-dimethylpentadecan-8-amine;hydrobromide
CID 173437553

Frequently Asked Questions

What is the IUPAC name of (8S)-N,N-dimethyl-1-[(2R)-2-octylcyclopropyl]pentadecan-8-amine?
The IUPAC name of (8S)-N,N-dimethyl-1-[(2R)-2-octylcyclopropyl]pentadecan-8-amine (CID 126566336) is (8S)-N,N-dimethyl-1-[(2R)-2-octylcyclopropyl]pentadecan-8-amine.
What is the SMILES notation for (8S)-N,N-dimethyl-1-[(2R)-2-octylcyclopropyl]pentadecan-8-amine?
The canonical SMILES for (8S)-N,N-dimethyl-1-[(2R)-2-octylcyclopropyl]pentadecan-8-amine is CCCCCCCC[C@@H]1CC1CCCCCCC[C@H](CCCCCCC)N(C)C.
What is the InChIKey of (8S)-N,N-dimethyl-1-[(2R)-2-octylcyclopropyl]pentadecan-8-amine?
The InChIKey is NHKQLBKUKIHXPD-UNQNHFTRSA-N. The full InChI is InChI=1S/C28H57N/c1-5-7-9-11-14-17-21-26-25-27(26)22-18-15-12-16-20-24-28(29(3)4)23-19-13-10-8-6-2/h26-28H,5-25H2,1-4H3/t26-,27?,28+/m1/s1.
What are the key properties of (8S)-N,N-dimethyl-1-[(2R)-2-octylcyclopropyl]pentadecan-8-amine?
(8S)-N,N-dimethyl-1-[(2R)-2-octylcyclopropyl]pentadecan-8-amine has a molecular weight of 407.77 g/mol, XLogP of 9.39, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N,N-dimethyl-1-[(2R)-2-octylcyclopropyl]pentadecan-8-amine is sourced from PubChem (CID 126566336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).