[3-chloro-4-(hydroxymethyl)phenyl]methanol;[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanol;cyclopentane

C25H35Cl2NO3 — CID 163701313

IUPAC[3-chloro-4-(hydroxymethyl)phenyl]methanol;[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanol;cyclopentane
SMILESC1CCCC1.OCc1ccc(CN2CCCC2)cc1Cl.OCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C12H16ClNO.C8H9ClO2.C5H10/c13-12-7-10(3-4-11(12)9-15)8-14-5-1-2-6-14;9-8-3-6(4-10)1-2-7(8)5-11;1-2-4-5-3-1/h3-4,7,15H,1-2,5-6,8-9H2;1-3,10-11H,4-5H2;1-5H2
InChIKeyKBFXOWGZZUQRLG-UHFFFAOYSA-N
MW468.47 g/mol
LogP5.70
Rot. Bonds5

About [3-chloro-4-(hydroxymethyl)phenyl]methanol;[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanol;cyclopentane

[3-chloro-4-(hydroxymethyl)phenyl]methanol;[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanol;cyclopentane (PubChem CID 163701313) has the molecular formula C25H35Cl2NO3 and a molecular weight of 468.47 g/mol. Its IUPAC name is [3-chloro-4-(hydroxymethyl)phenyl]methanol;[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanol;cyclopentane.

Molecular Properties

Compound Name[3-chloro-4-(hydroxymethyl)phenyl]methanol;[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanol;cyclopentane
PubChem CID163701313
Molecular FormulaC25H35Cl2NO3
Molecular Weight468.47 g/mol
Exact Mass467.20
IUPAC Name[3-chloro-4-(hydroxymethyl)phenyl]methanol;[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanol;cyclopentane
SMILESC1CCCC1.OCc1ccc(CN2CCCC2)cc1Cl.OCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C12H16ClNO.C8H9ClO2.C5H10/c13-12-7-10(3-4-11(12)9-15)8-14-5-1-2-6-14;9-8-3-6(4-10)1-2-7(8)5-11;1-2-4-5-3-1/h3-4,7,15H,1-2,5-6,8-9H2;1-3,10-11H,4-5H2;1-5H2
InChIKeyKBFXOWGZZUQRLG-UHFFFAOYSA-N
XLogP5.70
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.47
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-(pyrrolidin-1-ylmethyl)phenol
CID 78960004
2-chloro-5-(piperidin-1-ylmethyl)phenol
CID 117221593
1-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]propan-2-one
CID 117382848
[4-(1,4-oxazepan-4-ylmethyl)phenyl]methanol
CID 112631236
[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methanol
CID 46785371
[3-[3-(piperidin-1-ylmethyl)phenoxy]phenyl]methanol
CID 68777108
2-amino-3-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]propanoic acid
CID 117478260
1-[(3-chloro-4-fluorophenyl)methyl]azetidine
CID 126990716
4-(azepan-1-ylmethyl)-3-chloroaniline
CID 28721850
[3-chloro-4-(fluoromethyl)phenyl]methanol
CID 88976698
1-[(3,4-diethylphenyl)methyl]pyrrolidine
CID 170618261
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43917693

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(hydroxymethyl)phenyl]methanol;[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanol;cyclopentane?
The IUPAC name of [3-chloro-4-(hydroxymethyl)phenyl]methanol;[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanol;cyclopentane (CID 163701313) is [3-chloro-4-(hydroxymethyl)phenyl]methanol;[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanol;cyclopentane.
What is the SMILES notation for [3-chloro-4-(hydroxymethyl)phenyl]methanol;[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanol;cyclopentane?
The canonical SMILES for [3-chloro-4-(hydroxymethyl)phenyl]methanol;[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanol;cyclopentane is C1CCCC1.OCc1ccc(CN2CCCC2)cc1Cl.OCc1ccc(CO)c(Cl)c1.
What is the InChIKey of [3-chloro-4-(hydroxymethyl)phenyl]methanol;[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanol;cyclopentane?
The InChIKey is KBFXOWGZZUQRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO.C8H9ClO2.C5H10/c13-12-7-10(3-4-11(12)9-15)8-14-5-1-2-6-14;9-8-3-6(4-10)1-2-7(8)5-11;1-2-4-5-3-1/h3-4,7,15H,1-2,5-6,8-9H2;1-3,10-11H,4-5H2;1-5H2.
What are the key properties of [3-chloro-4-(hydroxymethyl)phenyl]methanol;[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanol;cyclopentane?
[3-chloro-4-(hydroxymethyl)phenyl]methanol;[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanol;cyclopentane has a molecular weight of 468.47 g/mol, XLogP of 5.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(hydroxymethyl)phenyl]methanol;[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanol;cyclopentane is sourced from PubChem (CID 163701313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).