[(1S,2S)-1-amino-2-[(4-octylphenyl)methyl]cyclopentyl]methanol

C21H35NO — CID 25256705

IUPAC[(1S,2S)-1-amino-2-[(4-octylphenyl)methyl]cyclopentyl]methanol
SMILESCCCCCCCCc1ccc(C[C@@H]2CCC[C@@]2(N)CO)cc1
InChIInChI=1S/C21H35NO/c1-2-3-4-5-6-7-9-18-11-13-19(14-12-18)16-20-10-8-15-21(20,22)17-23/h11-14,20,23H,2-10,15-17,22H2,1H3/t20-,21+/m0/s1
InChIKeyVYRUONONYVBYRF-LEWJYISDSA-N
MW317.52 g/mol
LogP4.62
Rot. Bonds10

About [(1S,2S)-1-amino-2-[(4-octylphenyl)methyl]cyclopentyl]methanol

[(1S,2S)-1-amino-2-[(4-octylphenyl)methyl]cyclopentyl]methanol (PubChem CID 25256705) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is [(1S,2S)-1-amino-2-[(4-octylphenyl)methyl]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1S,2S)-1-amino-2-[(4-octylphenyl)methyl]cyclopentyl]methanol
PubChem CID25256705
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name[(1S,2S)-1-amino-2-[(4-octylphenyl)methyl]cyclopentyl]methanol
SMILESCCCCCCCCc1ccc(C[C@@H]2CCC[C@@]2(N)CO)cc1
InChIInChI=1S/C21H35NO/c1-2-3-4-5-6-7-9-18-11-13-19(14-12-18)16-20-10-8-15-21(20,22)17-23/h11-14,20,23H,2-10,15-17,22H2,1H3/t20-,21+/m0/s1
InChIKeyVYRUONONYVBYRF-LEWJYISDSA-N
XLogP4.62
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.52
LogP ≤ 54.62
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

cis-(1R,2S)-1-ethyl-2-[(4-octylphenyl)methyl]cyclopentan-1-amine
CID 59504295
[(1S,2R)-1-amino-2-[(4-heptoxyphenyl)methyl]cyclopentyl]methanol
CID 71018256
[1-amino-3-(4-octylphenyl)cyclohexyl]methanol
CID 68937152
[(1R,2R)-1-amino-2-[(4-heptoxyphenyl)methyl]cyclopentyl]methyloxidanium
CID 163701678
[(3S)-1-amino-3-(4-octylphenyl)cyclopentyl]methanol
CID 25009740
1-ethyl-5-[(4-octylphenyl)methyl]cyclopent-2-en-1-amine
CID 59504276
1-butyl-4-nonylbenzene
CID 59545302
1-[2-(4-dodecylphenyl)ethyl]piperidin-4-amine
CID 72735441
[1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]phosphonic acid
CID 11995898
4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-[(4-hexylphenyl)methyl]cyclohexyl]phenyl]ethyl]aniline
CID 159333075
hexylbenzene;hydrogen peroxide
CID 90001206
(2S)-1-(4-undecylphenyl)pyrrolidine-2-carboxylic acid
CID 101007817

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-amino-2-[(4-octylphenyl)methyl]cyclopentyl]methanol?
The IUPAC name of [(1S,2S)-1-amino-2-[(4-octylphenyl)methyl]cyclopentyl]methanol (CID 25256705) is [(1S,2S)-1-amino-2-[(4-octylphenyl)methyl]cyclopentyl]methanol.
What is the SMILES notation for [(1S,2S)-1-amino-2-[(4-octylphenyl)methyl]cyclopentyl]methanol?
The canonical SMILES for [(1S,2S)-1-amino-2-[(4-octylphenyl)methyl]cyclopentyl]methanol is CCCCCCCCc1ccc(C[C@@H]2CCC[C@@]2(N)CO)cc1.
What is the InChIKey of [(1S,2S)-1-amino-2-[(4-octylphenyl)methyl]cyclopentyl]methanol?
The InChIKey is VYRUONONYVBYRF-LEWJYISDSA-N. The full InChI is InChI=1S/C21H35NO/c1-2-3-4-5-6-7-9-18-11-13-19(14-12-18)16-20-10-8-15-21(20,22)17-23/h11-14,20,23H,2-10,15-17,22H2,1H3/t20-,21+/m0/s1.
What are the key properties of [(1S,2S)-1-amino-2-[(4-octylphenyl)methyl]cyclopentyl]methanol?
[(1S,2S)-1-amino-2-[(4-octylphenyl)methyl]cyclopentyl]methanol has a molecular weight of 317.52 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-amino-2-[(4-octylphenyl)methyl]cyclopentyl]methanol is sourced from PubChem (CID 25256705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).