1-[2-[(1-benzylpiperidin-4-yl)amino]anilino]-3-chloropropan-2-ol

C21H28ClN3O — CID 168639852

IUPAC1-[2-[(1-benzylpiperidin-4-yl)amino]anilino]-3-chloropropan-2-ol
SMILESOC(CCl)CNc1ccccc1NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H28ClN3O/c22-14-19(26)15-23-20-8-4-5-9-21(20)24-18-10-12-25(13-11-18)16-17-6-2-1-3-7-17/h1-9,18-19,23-24,26H,10-16H2
InChIKeyNVYPSCJIONGXQO-UHFFFAOYSA-N
MW373.93 g/mol
LogP3.77
Rot. Bonds8

About 1-[2-[(1-benzylpiperidin-4-yl)amino]anilino]-3-chloropropan-2-ol

1-[2-[(1-benzylpiperidin-4-yl)amino]anilino]-3-chloropropan-2-ol (PubChem CID 168639852) has the molecular formula C21H28ClN3O and a molecular weight of 373.93 g/mol. Its IUPAC name is 1-[2-[(1-benzylpiperidin-4-yl)amino]anilino]-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-[2-[(1-benzylpiperidin-4-yl)amino]anilino]-3-chloropropan-2-ol
PubChem CID168639852
Molecular FormulaC21H28ClN3O
Molecular Weight373.93 g/mol
Exact Mass373.19
IUPAC Name1-[2-[(1-benzylpiperidin-4-yl)amino]anilino]-3-chloropropan-2-ol
SMILESOC(CCl)CNc1ccccc1NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H28ClN3O/c22-14-19(26)15-23-20-8-4-5-9-21(20)24-18-10-12-25(13-11-18)16-17-6-2-1-3-7-17/h1-9,18-19,23-24,26H,10-16H2
InChIKeyNVYPSCJIONGXQO-UHFFFAOYSA-N
XLogP3.77
TPSA47.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.93
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-[2-(cyclopropylamino)anilino]propan-2-ol
CID 168639689
[4-[[4-(2-fluoroanilino)piperidin-1-yl]methyl]phenyl]methanol
CID 110009486
2-[(1-benzylpiperidin-4-yl)amino]-1-cyclopropylethanol
CID 63294565
1-[(1-benzylpiperidin-4-yl)amino]-3-pyrrolidin-1-ylpropan-2-ol
CID 110885328
1-(4-benzylpiperazin-1-yl)-3-chloropropan-2-ol
CID 11777838
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
2-[(1-benzylpiperidin-4-yl)amino]-1-(2,6-difluorophenyl)ethanol
CID 110896900
2-N-(1-benzylpiperidin-4-yl)-4-chlorobenzene-1,2-diamine
CID 22922520
2-N-(1-benzylpiperidin-4-yl)-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 113258961
3-[2-[(1-benzylpiperidin-4-yl)amino]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557954
3-[(1-benzylpiperidin-4-yl)amino]phenol
CID 28722324
(2R)-N-(1-benzylpiperidin-4-yl)-2-hydroxy-2-phenylacetamide
CID 118541642

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-benzylpiperidin-4-yl)amino]anilino]-3-chloropropan-2-ol?
The IUPAC name of 1-[2-[(1-benzylpiperidin-4-yl)amino]anilino]-3-chloropropan-2-ol (CID 168639852) is 1-[2-[(1-benzylpiperidin-4-yl)amino]anilino]-3-chloropropan-2-ol.
What is the SMILES notation for 1-[2-[(1-benzylpiperidin-4-yl)amino]anilino]-3-chloropropan-2-ol?
The canonical SMILES for 1-[2-[(1-benzylpiperidin-4-yl)amino]anilino]-3-chloropropan-2-ol is OC(CCl)CNc1ccccc1NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-[(1-benzylpiperidin-4-yl)amino]anilino]-3-chloropropan-2-ol?
The InChIKey is NVYPSCJIONGXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O/c22-14-19(26)15-23-20-8-4-5-9-21(20)24-18-10-12-25(13-11-18)16-17-6-2-1-3-7-17/h1-9,18-19,23-24,26H,10-16H2.
What are the key properties of 1-[2-[(1-benzylpiperidin-4-yl)amino]anilino]-3-chloropropan-2-ol?
1-[2-[(1-benzylpiperidin-4-yl)amino]anilino]-3-chloropropan-2-ol has a molecular weight of 373.93 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-benzylpiperidin-4-yl)amino]anilino]-3-chloropropan-2-ol is sourced from PubChem (CID 168639852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).