1-(cyclopentylamino)-3-(4-nitrophenoxy)propan-2-ol;hydrochloride

C14H21ClN2O4 — CID 2969904

IUPAC1-(cyclopentylamino)-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(OCC(O)CNC2CCCC2)cc1
InChIInChI=1S/C14H20N2O4.ClH/c17-13(9-15-11-3-1-2-4-11)10-20-14-7-5-12(6-8-14)16(18)19;/h5-8,11,13,15,17H,1-4,9-10H2;1H
InChIKeyYJNVLPDVYVDONZ-UHFFFAOYSA-N
MW316.78 g/mol
LogP2.29
Rot. Bonds7

About 1-(cyclopentylamino)-3-(4-nitrophenoxy)propan-2-ol;hydrochloride

1-(cyclopentylamino)-3-(4-nitrophenoxy)propan-2-ol;hydrochloride (PubChem CID 2969904) has the molecular formula C14H21ClN2O4 and a molecular weight of 316.78 g/mol. Its IUPAC name is 1-(cyclopentylamino)-3-(4-nitrophenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(cyclopentylamino)-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
PubChem CID2969904
Molecular FormulaC14H21ClN2O4
Molecular Weight316.78 g/mol
Exact Mass316.12
IUPAC Name1-(cyclopentylamino)-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(OCC(O)CNC2CCCC2)cc1
InChIInChI=1S/C14H20N2O4.ClH/c17-13(9-15-11-3-1-2-4-11)10-20-14-7-5-12(6-8-14)16(18)19;/h5-8,11,13,15,17H,1-4,9-10H2;1H
InChIKeyYJNVLPDVYVDONZ-UHFFFAOYSA-N
XLogP2.29
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentylamino)-3-(4-nitrophenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-(cyclopentylamino)-3-(4-nitrophenoxy)propan-2-ol;hydrochloride (CID 2969904) is 1-(cyclopentylamino)-3-(4-nitrophenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(cyclopentylamino)-3-(4-nitrophenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(cyclopentylamino)-3-(4-nitrophenoxy)propan-2-ol;hydrochloride is Cl.O=[N+]([O-])c1ccc(OCC(O)CNC2CCCC2)cc1.
What is the InChIKey of 1-(cyclopentylamino)-3-(4-nitrophenoxy)propan-2-ol;hydrochloride?
The InChIKey is YJNVLPDVYVDONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4.ClH/c17-13(9-15-11-3-1-2-4-11)10-20-14-7-5-12(6-8-14)16(18)19;/h5-8,11,13,15,17H,1-4,9-10H2;1H.
What are the key properties of 1-(cyclopentylamino)-3-(4-nitrophenoxy)propan-2-ol;hydrochloride?
1-(cyclopentylamino)-3-(4-nitrophenoxy)propan-2-ol;hydrochloride has a molecular weight of 316.78 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentylamino)-3-(4-nitrophenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 2969904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).