2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]cyclopentan-1-ol

C16H22ClNO2 — CID 111469378

IUPAC2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]cyclopentan-1-ol
SMILESC=CCOc1ccc(CNCC2CCCC2O)cc1Cl
InChIInChI=1S/C16H22ClNO2/c1-2-8-20-16-7-6-12(9-14(16)17)10-18-11-13-4-3-5-15(13)19/h2,6-7,9,13,15,18-19H,1,3-5,8,10-11H2
InChIKeyQLHXHKZMNCIARJ-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.16
Rot. Bonds7

About 2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]cyclopentan-1-ol

2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]cyclopentan-1-ol (PubChem CID 111469378) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]cyclopentan-1-ol
PubChem CID111469378
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]cyclopentan-1-ol
SMILESC=CCOc1ccc(CNCC2CCCC2O)cc1Cl
InChIInChI=1S/C16H22ClNO2/c1-2-8-20-16-7-6-12(9-14(16)17)10-18-11-13-4-3-5-15(13)19/h2,6-7,9,13,15,18-19H,1,3-5,8,10-11H2
InChIKeyQLHXHKZMNCIARJ-UHFFFAOYSA-N
XLogP3.16
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]thiolan-3-ol
CID 111629750
2-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64929394
2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]propan-1-ol
CID 111469460
N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 56824101
2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122128997
2-[[(2,3,6-trichlorophenyl)methylamino]methyl]cyclopentan-1-ol
CID 79025608
N-[(3-chloro-4-ethoxyphenyl)methyl]prop-2-en-1-amine
CID 17157875
2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]butan-1-ol
CID 110928600
2-[[(4-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64927668
1-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2-(furan-2-yl)propan-2-ol
CID 111468776
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol
CID 64927485
trans-(1S,2S)-2-[(benzylamino)methyl]cyclohexan-1-ol
CID 2733721

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]cyclopentan-1-ol?
The IUPAC name of 2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]cyclopentan-1-ol (CID 111469378) is 2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]cyclopentan-1-ol.
What is the SMILES notation for 2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]cyclopentan-1-ol?
The canonical SMILES for 2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]cyclopentan-1-ol is C=CCOc1ccc(CNCC2CCCC2O)cc1Cl.
What is the InChIKey of 2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]cyclopentan-1-ol?
The InChIKey is QLHXHKZMNCIARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-2-8-20-16-7-6-12(9-14(16)17)10-18-11-13-4-3-5-15(13)19/h2,6-7,9,13,15,18-19H,1,3-5,8,10-11H2.
What are the key properties of 2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]cyclopentan-1-ol?
2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]cyclopentan-1-ol has a molecular weight of 295.81 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 111469378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).