1-propan-2-yloxy-3-(4-pyrrolidin-1-ylanilino)propan-2-ol

C16H26N2O2 — CID 63179695

IUPAC1-propan-2-yloxy-3-(4-pyrrolidin-1-ylanilino)propan-2-ol
SMILESCC(C)OCC(O)CNc1ccc(N2CCCC2)cc1
InChIInChI=1S/C16H26N2O2/c1-13(2)20-12-16(19)11-17-14-5-7-15(8-6-14)18-9-3-4-10-18/h5-8,13,16-17,19H,3-4,9-12H2,1-2H3
InChIKeyDXKMTVRPWWZDEC-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.48
Rot. Bonds7

About 1-propan-2-yloxy-3-(4-pyrrolidin-1-ylanilino)propan-2-ol

1-propan-2-yloxy-3-(4-pyrrolidin-1-ylanilino)propan-2-ol (PubChem CID 63179695) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-propan-2-yloxy-3-(4-pyrrolidin-1-ylanilino)propan-2-ol.

Molecular Properties

Compound Name1-propan-2-yloxy-3-(4-pyrrolidin-1-ylanilino)propan-2-ol
PubChem CID63179695
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-propan-2-yloxy-3-(4-pyrrolidin-1-ylanilino)propan-2-ol
SMILESCC(C)OCC(O)CNc1ccc(N2CCCC2)cc1
InChIInChI=1S/C16H26N2O2/c1-13(2)20-12-16(19)11-17-14-5-7-15(8-6-14)18-9-3-4-10-18/h5-8,13,16-17,19H,3-4,9-12H2,1-2H3
InChIKeyDXKMTVRPWWZDEC-UHFFFAOYSA-N
XLogP2.48
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-3-(4-piperidin-1-ylanilino)propan-2-ol
CID 63929256
1-(4-pyrrolidin-1-ylanilino)propan-2-ol
CID 63179506
1-(4-piperidin-1-ylanilino)propan-2-ol
CID 63179403
1-anilino-3-propan-2-yloxypropan-2-ol
CID 2880916
methyl 2-methyl-3-(4-pyrrolidin-1-ylanilino)propanoate
CID 63179747
N-(2-methylbutyl)-4-pyrrolidin-1-ylaniline
CID 43732150
methyl 2-methyl-3-(4-piperidin-1-ylanilino)propanoate
CID 63179793
1-phenyl-2-(4-pyrrolidin-1-ylanilino)ethanol
CID 60720235
1-chloro-3-[4-(4-methylpiperazin-1-yl)anilino]propan-2-ol
CID 168636409
4-morpholin-4-yl-N-(2-propan-2-yloxyethyl)aniline
CID 55025471
N-(3-methylbutyl)-4-piperidin-1-ylaniline
CID 39349482
1-[(6-bromonaphthalen-2-yl)amino]-3-propan-2-yloxypropan-2-ol
CID 81260100

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxy-3-(4-pyrrolidin-1-ylanilino)propan-2-ol?
The IUPAC name of 1-propan-2-yloxy-3-(4-pyrrolidin-1-ylanilino)propan-2-ol (CID 63179695) is 1-propan-2-yloxy-3-(4-pyrrolidin-1-ylanilino)propan-2-ol.
What is the SMILES notation for 1-propan-2-yloxy-3-(4-pyrrolidin-1-ylanilino)propan-2-ol?
The canonical SMILES for 1-propan-2-yloxy-3-(4-pyrrolidin-1-ylanilino)propan-2-ol is CC(C)OCC(O)CNc1ccc(N2CCCC2)cc1.
What is the InChIKey of 1-propan-2-yloxy-3-(4-pyrrolidin-1-ylanilino)propan-2-ol?
The InChIKey is DXKMTVRPWWZDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-13(2)20-12-16(19)11-17-14-5-7-15(8-6-14)18-9-3-4-10-18/h5-8,13,16-17,19H,3-4,9-12H2,1-2H3.
What are the key properties of 1-propan-2-yloxy-3-(4-pyrrolidin-1-ylanilino)propan-2-ol?
1-propan-2-yloxy-3-(4-pyrrolidin-1-ylanilino)propan-2-ol has a molecular weight of 278.40 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxy-3-(4-pyrrolidin-1-ylanilino)propan-2-ol is sourced from PubChem (CID 63179695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).