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

C14H22ClN3O — CID 168636409

IUPAC1-chloro-3-[4-(4-methylpiperazin-1-yl)anilino]propan-2-ol
SMILESCN1CCN(c2ccc(NCC(O)CCl)cc2)CC1
InChIInChI=1S/C14H22ClN3O/c1-17-6-8-18(9-7-17)13-4-2-12(3-5-13)16-11-14(19)10-15/h2-5,14,16,19H,6-11H2,1H3
InChIKeyFYNWZBCFMIPRBI-UHFFFAOYSA-N
MW283.80 g/mol
LogP1.45
Rot. Bonds5

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

1-chloro-3-[4-(4-methylpiperazin-1-yl)anilino]propan-2-ol (PubChem CID 168636409) has the molecular formula C14H22ClN3O and a molecular weight of 283.80 g/mol. Its IUPAC name is 1-chloro-3-[4-(4-methylpiperazin-1-yl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[4-(4-methylpiperazin-1-yl)anilino]propan-2-ol
PubChem CID168636409
Molecular FormulaC14H22ClN3O
Molecular Weight283.80 g/mol
Exact Mass283.15
IUPAC Name1-chloro-3-[4-(4-methylpiperazin-1-yl)anilino]propan-2-ol
SMILESCN1CCN(c2ccc(NCC(O)CCl)cc2)CC1
InChIInChI=1S/C14H22ClN3O/c1-17-6-8-18(9-7-17)13-4-2-12(3-5-13)16-11-14(19)10-15/h2-5,14,16,19H,6-11H2,1H3
InChIKeyFYNWZBCFMIPRBI-UHFFFAOYSA-N
XLogP1.45
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[4-(1,4-dimethylpiperidin-4-yl)anilino]propan-2-ol
CID 168640106
1-(4-pyrrolidin-1-ylanilino)propan-2-ol
CID 63179506
1-methoxy-3-(4-piperidin-1-ylanilino)propan-2-ol
CID 63929256
1-(4-piperidin-1-ylanilino)propan-2-ol
CID 63179403
1-propan-2-yloxy-3-(4-pyrrolidin-1-ylanilino)propan-2-ol
CID 63179695
3-[4-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylpropanamide
CID 109011692
1-(4-methylpiperazin-1-yl)-3-[4-(4-methylpiperazin-1-yl)anilino]propan-1-one
CID 109017319
1-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-morpholin-4-ylphenyl)hydrazine
CID 123306233
1-chloro-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol
CID 168638004
1-chloro-3-[3-(4-methylpiperazin-1-yl)sulfonylanilino]propan-2-ol
CID 168638629
1-anilino-3-chloropropan-2-ol
CID 3640254
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-propan-2-ylanilino)acetamide
CID 109007895

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-(4-methylpiperazin-1-yl)anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[4-(4-methylpiperazin-1-yl)anilino]propan-2-ol (CID 168636409) is 1-chloro-3-[4-(4-methylpiperazin-1-yl)anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[4-(4-methylpiperazin-1-yl)anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[4-(4-methylpiperazin-1-yl)anilino]propan-2-ol is CN1CCN(c2ccc(NCC(O)CCl)cc2)CC1.
What is the InChIKey of 1-chloro-3-[4-(4-methylpiperazin-1-yl)anilino]propan-2-ol?
The InChIKey is FYNWZBCFMIPRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O/c1-17-6-8-18(9-7-17)13-4-2-12(3-5-13)16-11-14(19)10-15/h2-5,14,16,19H,6-11H2,1H3.
What are the key properties of 1-chloro-3-[4-(4-methylpiperazin-1-yl)anilino]propan-2-ol?
1-chloro-3-[4-(4-methylpiperazin-1-yl)anilino]propan-2-ol has a molecular weight of 283.80 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-(4-methylpiperazin-1-yl)anilino]propan-2-ol is sourced from PubChem (CID 168636409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).