5-[4-chloro-2-[(cyclopropylamino)methyl]-N-methylanilino]pentan-1-ol

C16H25ClN2O — CID 107201198

IUPAC5-[4-chloro-2-[(cyclopropylamino)methyl]-N-methylanilino]pentan-1-ol
SMILESCN(CCCCCO)c1ccc(Cl)cc1CNC1CC1
InChIInChI=1S/C16H25ClN2O/c1-19(9-3-2-4-10-20)16-8-5-14(17)11-13(16)12-18-15-6-7-15/h5,8,11,15,18,20H,2-4,6-7,9-10,12H2,1H3
InChIKeyKDOBVHUAXHIIQS-UHFFFAOYSA-N
MW296.84 g/mol
LogP3.19
Rot. Bonds9

About 5-[4-chloro-2-[(cyclopropylamino)methyl]-N-methylanilino]pentan-1-ol

5-[4-chloro-2-[(cyclopropylamino)methyl]-N-methylanilino]pentan-1-ol (PubChem CID 107201198) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is 5-[4-chloro-2-[(cyclopropylamino)methyl]-N-methylanilino]pentan-1-ol.

Molecular Properties

Compound Name5-[4-chloro-2-[(cyclopropylamino)methyl]-N-methylanilino]pentan-1-ol
PubChem CID107201198
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name5-[4-chloro-2-[(cyclopropylamino)methyl]-N-methylanilino]pentan-1-ol
SMILESCN(CCCCCO)c1ccc(Cl)cc1CNC1CC1
InChIInChI=1S/C16H25ClN2O/c1-19(9-3-2-4-10-20)16-8-5-14(17)11-13(16)12-18-15-6-7-15/h5,8,11,15,18,20H,2-4,6-7,9-10,12H2,1H3
InChIKeyKDOBVHUAXHIIQS-UHFFFAOYSA-N
XLogP3.19
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-chloro-2-[(cyclopropylamino)methyl]-N-methylaniline
CID 114847398
4-chloro-2-[(cyclopropylamino)methyl]-N-methyl-N-(pyridin-4-ylmethyl)aniline
CID 114848346
5-[4-[(cyclopropylamino)methyl]-N-methylanilino]pentan-1-ol
CID 107201217
N'-[2-[(cyclopropylamino)methyl]-4-fluorophenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63700949
N'-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 114850409
4-chloro-2-[(cyclopropylamino)methyl]-N,N-bis(2-methoxyethyl)aniline
CID 114848806
2-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]ethanol
CID 114848634
5-[2-(ethylaminomethyl)-4-fluoro-N-methylanilino]pentan-1-ol
CID 107201266
2-[4-[(cyclopropylamino)methyl]-2-fluoro-N-methylanilino]ethanol
CID 54879393
2-[5-bromo-2-[(cyclopropylamino)methyl]-N-methylanilino]ethanol
CID 54879396
1-[4-chloro-2-[(cyclopropylamino)methyl]-N-ethylanilino]-2-methylpropan-2-ol
CID 114852410
4-chloro-2-(ethylaminomethyl)-N-methyl-N-propylaniline
CID 114848022

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-2-[(cyclopropylamino)methyl]-N-methylanilino]pentan-1-ol?
The IUPAC name of 5-[4-chloro-2-[(cyclopropylamino)methyl]-N-methylanilino]pentan-1-ol (CID 107201198) is 5-[4-chloro-2-[(cyclopropylamino)methyl]-N-methylanilino]pentan-1-ol.
What is the SMILES notation for 5-[4-chloro-2-[(cyclopropylamino)methyl]-N-methylanilino]pentan-1-ol?
The canonical SMILES for 5-[4-chloro-2-[(cyclopropylamino)methyl]-N-methylanilino]pentan-1-ol is CN(CCCCCO)c1ccc(Cl)cc1CNC1CC1.
What is the InChIKey of 5-[4-chloro-2-[(cyclopropylamino)methyl]-N-methylanilino]pentan-1-ol?
The InChIKey is KDOBVHUAXHIIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-19(9-3-2-4-10-20)16-8-5-14(17)11-13(16)12-18-15-6-7-15/h5,8,11,15,18,20H,2-4,6-7,9-10,12H2,1H3.
What are the key properties of 5-[4-chloro-2-[(cyclopropylamino)methyl]-N-methylanilino]pentan-1-ol?
5-[4-chloro-2-[(cyclopropylamino)methyl]-N-methylanilino]pentan-1-ol has a molecular weight of 296.84 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-2-[(cyclopropylamino)methyl]-N-methylanilino]pentan-1-ol is sourced from PubChem (CID 107201198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).