(2S)-N-[(1S)-1-(1H-pyrazol-4-yl)ethyl]octan-2-amine

C13H25N3 — CID 124672844

IUPAC(2S)-N-[(1S)-1-(1H-pyrazol-4-yl)ethyl]octan-2-amine
SMILESCCCCCC[C@H](C)N[C@@H](C)c1cn[nH]c1
InChIInChI=1S/C13H25N3/c1-4-5-6-7-8-11(2)16-12(3)13-9-14-15-10-13/h9-12,16H,4-8H2,1-3H3,(H,14,15)/t11-,12-/m0/s1
InChIKeyPRPFUBSTUIUSDZ-RYUDHWBXSA-N
MW223.36 g/mol
LogP3.42
Rot. Bonds8

About (2S)-N-[(1S)-1-(1H-pyrazol-4-yl)ethyl]octan-2-amine

(2S)-N-[(1S)-1-(1H-pyrazol-4-yl)ethyl]octan-2-amine (PubChem CID 124672844) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(1H-pyrazol-4-yl)ethyl]octan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(1H-pyrazol-4-yl)ethyl]octan-2-amine
PubChem CID124672844
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name(2S)-N-[(1S)-1-(1H-pyrazol-4-yl)ethyl]octan-2-amine
SMILESCCCCCC[C@H](C)N[C@@H](C)c1cn[nH]c1
InChIInChI=1S/C13H25N3/c1-4-5-6-7-8-11(2)16-12(3)13-9-14-15-10-13/h9-12,16H,4-8H2,1-3H3,(H,14,15)/t11-,12-/m0/s1
InChIKeyPRPFUBSTUIUSDZ-RYUDHWBXSA-N
XLogP3.42
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.42
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-[1-(1H-pyrazol-4-yl)ethyl]hexan-1-amine
CID 104696534
N-[1-(1H-pyrazol-4-yl)ethyl]butan-2-amine
CID 103905105
N-[(1S)-1-(4-methylphenyl)ethyl]octan-2-amine
CID 81356110
N-[1-(1H-pyrazol-4-yl)ethyl]butan-1-amine
CID 104696536
N-[1-(4-bromophenyl)ethyl]nonan-2-amine
CID 63454622
N-[1-(1H-pyrazol-4-yl)ethyl]octanamide
CID 103856713
N-[1-(1H-pyrazol-4-yl)ethyl]nonanamide
CID 113339621
N-[(1S)-1-(4-chlorophenyl)ethyl]heptan-2-amine
CID 81352202
4-[1-(heptan-2-ylamino)ethyl]phenol
CID 43572743
N-(1-pyridin-3-ylethyl)heptan-2-amine
CID 43203632
N-[(1S)-1-pyridin-4-ylethyl]hexan-2-amine
CID 81406053
N-(1-phenylethyl)hexan-2-amine
CID 43755937

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(1H-pyrazol-4-yl)ethyl]octan-2-amine?
The IUPAC name of (2S)-N-[(1S)-1-(1H-pyrazol-4-yl)ethyl]octan-2-amine (CID 124672844) is (2S)-N-[(1S)-1-(1H-pyrazol-4-yl)ethyl]octan-2-amine.
What is the SMILES notation for (2S)-N-[(1S)-1-(1H-pyrazol-4-yl)ethyl]octan-2-amine?
The canonical SMILES for (2S)-N-[(1S)-1-(1H-pyrazol-4-yl)ethyl]octan-2-amine is CCCCCC[C@H](C)N[C@@H](C)c1cn[nH]c1.
What is the InChIKey of (2S)-N-[(1S)-1-(1H-pyrazol-4-yl)ethyl]octan-2-amine?
The InChIKey is PRPFUBSTUIUSDZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H25N3/c1-4-5-6-7-8-11(2)16-12(3)13-9-14-15-10-13/h9-12,16H,4-8H2,1-3H3,(H,14,15)/t11-,12-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(1H-pyrazol-4-yl)ethyl]octan-2-amine?
(2S)-N-[(1S)-1-(1H-pyrazol-4-yl)ethyl]octan-2-amine has a molecular weight of 223.36 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(1H-pyrazol-4-yl)ethyl]octan-2-amine is sourced from PubChem (CID 124672844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).