4-[[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride

C18H21Cl2N3O4 — CID 120962812

IUPAC4-[[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(Cl)ccc1Oc1ccc(CNCC2CNCC2O)cc1
InChIInChI=1S/C18H20ClN3O4.ClH/c19-14-3-6-18(16(7-14)22(24)25)26-15-4-1-12(2-5-15)8-20-9-13-10-21-11-17(13)23;/h1-7,13,17,20-21,23H,8-11H2;1H
InChIKeyDPAKFGQSQVGTOK-UHFFFAOYSA-N
MW414.29 g/mol
LogP3.13
Rot. Bonds7

About 4-[[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride

4-[[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride (PubChem CID 120962812) has the molecular formula C18H21Cl2N3O4 and a molecular weight of 414.29 g/mol. Its IUPAC name is 4-[[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Name4-[[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
PubChem CID120962812
Molecular FormulaC18H21Cl2N3O4
Molecular Weight414.29 g/mol
Exact Mass413.09
IUPAC Name4-[[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(Cl)ccc1Oc1ccc(CNCC2CNCC2O)cc1
InChIInChI=1S/C18H20ClN3O4.ClH/c19-14-3-6-18(16(7-14)22(24)25)26-15-4-1-12(2-5-15)8-20-9-13-10-21-11-17(13)23;/h1-7,13,17,20-21,23H,8-11H2;1H
InChIKeyDPAKFGQSQVGTOK-UHFFFAOYSA-N
XLogP3.13
TPSA96.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962280
1-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2-methylpropan-2-ol
CID 119128676
3-(4-chloro-2-nitrophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide
CID 120943628
4-[[(3-chlorophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962488
4-[[(3-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120963132
4-(4-chloro-2-nitrophenoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119536756
4-[[(4-propan-2-yloxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962514
(2S)-1-[[4-(4-chloro-2-nitrophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038736
4-(4-chloro-2-nitrophenoxy)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513280
4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120961727
4-(4-chloro-2-nitrophenoxy)-N-(2-hydroxyethyl)benzamide
CID 78783374
4-(4-chloro-2-nitrophenoxy)-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 119553316

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
The IUPAC name of 4-[[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride (CID 120962812) is 4-[[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for 4-[[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
The canonical SMILES for 4-[[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride is Cl.O=[N+]([O-])c1cc(Cl)ccc1Oc1ccc(CNCC2CNCC2O)cc1.
What is the InChIKey of 4-[[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
The InChIKey is DPAKFGQSQVGTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4.ClH/c19-14-3-6-18(16(7-14)22(24)25)26-15-4-1-12(2-5-15)8-20-9-13-10-21-11-17(13)23;/h1-7,13,17,20-21,23H,8-11H2;1H.
What are the key properties of 4-[[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
4-[[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride has a molecular weight of 414.29 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 120962812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).