1-chloro-3-[4-(1,4-dimethylpiperidin-4-yl)anilino]propan-2-ol

C16H25ClN2O — CID 168640106

IUPAC1-chloro-3-[4-(1,4-dimethylpiperidin-4-yl)anilino]propan-2-ol
SMILESCN1CCC(C)(c2ccc(NCC(O)CCl)cc2)CC1
InChIInChI=1S/C16H25ClN2O/c1-16(7-9-19(2)10-8-16)13-3-5-14(6-4-13)18-12-15(20)11-17/h3-6,15,18,20H,7-12H2,1-2H3
InChIKeyDASNYPXGQYBPKS-UHFFFAOYSA-N
MW296.84 g/mol
LogP2.68
Rot. Bonds5

About 1-chloro-3-[4-(1,4-dimethylpiperidin-4-yl)anilino]propan-2-ol

1-chloro-3-[4-(1,4-dimethylpiperidin-4-yl)anilino]propan-2-ol (PubChem CID 168640106) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is 1-chloro-3-[4-(1,4-dimethylpiperidin-4-yl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[4-(1,4-dimethylpiperidin-4-yl)anilino]propan-2-ol
PubChem CID168640106
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name1-chloro-3-[4-(1,4-dimethylpiperidin-4-yl)anilino]propan-2-ol
SMILESCN1CCC(C)(c2ccc(NCC(O)CCl)cc2)CC1
InChIInChI=1S/C16H25ClN2O/c1-16(7-9-19(2)10-8-16)13-3-5-14(6-4-13)18-12-15(20)11-17/h3-6,15,18,20H,7-12H2,1-2H3
InChIKeyDASNYPXGQYBPKS-UHFFFAOYSA-N
XLogP2.68
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-[4-(4-methylpiperazin-1-yl)anilino]propan-2-ol
CID 168636409
6-[(3-chloro-2-hydroxypropyl)amino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one
CID 168640091
(2R)-1-chloro-3-(4-fluoroanilino)propan-2-ol
CID 141225780
1-anilino-3-chloropropan-2-ol
CID 3640254
1-chloro-3-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)amino]propan-2-ol
CID 168637976
1-chloro-3-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]propan-2-ol
CID 168640059
1-chloro-3-(3-chloro-4-pyrrolidin-1-ylanilino)propan-2-ol
CID 168637936
1-chloro-3-(4-heptylanilino)propan-2-ol
CID 168640950
1-chloro-3-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]propan-2-ol
CID 168637409
1-chloro-3-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)anilino]propan-2-ol
CID 168639378
1-chloro-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol
CID 168638004
ethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate
CID 168600820

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-(1,4-dimethylpiperidin-4-yl)anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[4-(1,4-dimethylpiperidin-4-yl)anilino]propan-2-ol (CID 168640106) is 1-chloro-3-[4-(1,4-dimethylpiperidin-4-yl)anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[4-(1,4-dimethylpiperidin-4-yl)anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[4-(1,4-dimethylpiperidin-4-yl)anilino]propan-2-ol is CN1CCC(C)(c2ccc(NCC(O)CCl)cc2)CC1.
What is the InChIKey of 1-chloro-3-[4-(1,4-dimethylpiperidin-4-yl)anilino]propan-2-ol?
The InChIKey is DASNYPXGQYBPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-16(7-9-19(2)10-8-16)13-3-5-14(6-4-13)18-12-15(20)11-17/h3-6,15,18,20H,7-12H2,1-2H3.
What are the key properties of 1-chloro-3-[4-(1,4-dimethylpiperidin-4-yl)anilino]propan-2-ol?
1-chloro-3-[4-(1,4-dimethylpiperidin-4-yl)anilino]propan-2-ol has a molecular weight of 296.84 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-(1,4-dimethylpiperidin-4-yl)anilino]propan-2-ol is sourced from PubChem (CID 168640106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).