[(1R,2R)-1-amino-2-[(4-heptoxyphenyl)methyl]cyclopentyl]methyloxidanium

C20H34NO2+ — CID 163701678

IUPAC[(1R,2R)-1-amino-2-[(4-heptoxyphenyl)methyl]cyclopentyl]methyloxidanium
SMILESCCCCCCCOc1ccc(C[C@H]2CCC[C@]2(N)C[OH2+])cc1
InChIInChI=1S/C20H33NO2/c1-2-3-4-5-6-14-23-19-11-9-17(10-12-19)15-18-8-7-13-20(18,21)16-22/h9-12,18,22H,2-8,13-16,21H2,1H3/p+1/t18-,20+/m1/s1
InChIKeyKBNYREUBNRVSSW-QUCCMNQESA-O
MW320.50 g/mol
LogP3.80
Rot. Bonds10

About [(1R,2R)-1-amino-2-[(4-heptoxyphenyl)methyl]cyclopentyl]methyloxidanium

[(1R,2R)-1-amino-2-[(4-heptoxyphenyl)methyl]cyclopentyl]methyloxidanium (PubChem CID 163701678) has the molecular formula C20H34NO2+ and a molecular weight of 320.50 g/mol. Its IUPAC name is [(1R,2R)-1-amino-2-[(4-heptoxyphenyl)methyl]cyclopentyl]methyloxidanium.

Molecular Properties

Compound Name[(1R,2R)-1-amino-2-[(4-heptoxyphenyl)methyl]cyclopentyl]methyloxidanium
PubChem CID163701678
Molecular FormulaC20H34NO2+
Molecular Weight320.50 g/mol
Exact Mass320.26
IUPAC Name[(1R,2R)-1-amino-2-[(4-heptoxyphenyl)methyl]cyclopentyl]methyloxidanium
SMILESCCCCCCCOc1ccc(C[C@H]2CCC[C@]2(N)C[OH2+])cc1
InChIInChI=1S/C20H33NO2/c1-2-3-4-5-6-14-23-19-11-9-17(10-12-19)15-18-8-7-13-20(18,21)16-22/h9-12,18,22H,2-8,13-16,21H2,1H3/p+1/t18-,20+/m1/s1
InChIKeyKBNYREUBNRVSSW-QUCCMNQESA-O
XLogP3.80
TPSA58.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R)-1-amino-2-[(4-heptoxyphenyl)methyl]cyclopentyl]methanol
CID 71018256
cis-(1R,2S)-1-ethyl-2-[(4-octylphenyl)methyl]cyclopentan-1-amine
CID 59504295
2-[(4-hexoxyphenyl)methyl]cyclohexan-1-ol
CID 82185858
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
(4-decoxyphenyl)methanamine
CID 55187501
2-[(4-pentoxyphenyl)methyl]oxirane
CID 173250908
N-[(2,2-dimethylcyclopentyl)methyl]-4-hexoxybenzamide
CID 22992855
2-[(4-pentoxyphenyl)methyl]cyclohexan-1-one
CID 82185917
1,4-dipentoxybenzene
CID 18314717
1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-amino-2-[(4-heptoxyphenyl)methyl]cyclopentyl]methyloxidanium?
The IUPAC name of [(1R,2R)-1-amino-2-[(4-heptoxyphenyl)methyl]cyclopentyl]methyloxidanium (CID 163701678) is [(1R,2R)-1-amino-2-[(4-heptoxyphenyl)methyl]cyclopentyl]methyloxidanium.
What is the SMILES notation for [(1R,2R)-1-amino-2-[(4-heptoxyphenyl)methyl]cyclopentyl]methyloxidanium?
The canonical SMILES for [(1R,2R)-1-amino-2-[(4-heptoxyphenyl)methyl]cyclopentyl]methyloxidanium is CCCCCCCOc1ccc(C[C@H]2CCC[C@]2(N)C[OH2+])cc1.
What is the InChIKey of [(1R,2R)-1-amino-2-[(4-heptoxyphenyl)methyl]cyclopentyl]methyloxidanium?
The InChIKey is KBNYREUBNRVSSW-QUCCMNQESA-O. The full InChI is InChI=1S/C20H33NO2/c1-2-3-4-5-6-14-23-19-11-9-17(10-12-19)15-18-8-7-13-20(18,21)16-22/h9-12,18,22H,2-8,13-16,21H2,1H3/p+1/t18-,20+/m1/s1.
What are the key properties of [(1R,2R)-1-amino-2-[(4-heptoxyphenyl)methyl]cyclopentyl]methyloxidanium?
[(1R,2R)-1-amino-2-[(4-heptoxyphenyl)methyl]cyclopentyl]methyloxidanium has a molecular weight of 320.50 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-amino-2-[(4-heptoxyphenyl)methyl]cyclopentyl]methyloxidanium is sourced from PubChem (CID 163701678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).