5-[2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]pentan-1-ol

C16H27ClN2O — CID 107201277

IUPAC5-[2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]pentan-1-ol
SMILESCC(C)NCc1ccc(N(C)CCCCCO)c(Cl)c1
InChIInChI=1S/C16H27ClN2O/c1-13(2)18-12-14-7-8-16(15(17)11-14)19(3)9-5-4-6-10-20/h7-8,11,13,18,20H,4-6,9-10,12H2,1-3H3
InChIKeyIDTWTTZASZTEEB-UHFFFAOYSA-N
MW298.86 g/mol
LogP3.44
Rot. Bonds9

About 5-[2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]pentan-1-ol

5-[2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]pentan-1-ol (PubChem CID 107201277) has the molecular formula C16H27ClN2O and a molecular weight of 298.86 g/mol. Its IUPAC name is 5-[2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]pentan-1-ol.

Molecular Properties

Compound Name5-[2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]pentan-1-ol
PubChem CID107201277
Molecular FormulaC16H27ClN2O
Molecular Weight298.86 g/mol
Exact Mass298.18
IUPAC Name5-[2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]pentan-1-ol
SMILESCC(C)NCc1ccc(N(C)CCCCCO)c(Cl)c1
InChIInChI=1S/C16H27ClN2O/c1-13(2)18-12-14-7-8-16(15(17)11-14)19(3)9-5-4-6-10-20/h7-8,11,13,18,20H,4-6,9-10,12H2,1-3H3
InChIKeyIDTWTTZASZTEEB-UHFFFAOYSA-N
XLogP3.44
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.86
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]pentan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-chloro-N-propan-2-yl-4-[(propan-2-ylamino)methyl]anilino]propan-1-ol
CID 81148728
6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702513
2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]-N-(pyridin-3-ylmethyl)aniline
CID 81147194
N-butyl-2-chloro-4-(ethylaminomethyl)-N-methylaniline
CID 81149132
2-chloro-N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 81145002
2-bromo-N-butyl-N-methyl-4-[(propan-2-ylamino)methyl]aniline
CID 114062678
2-chloro-N-(1-methoxypropan-2-yl)-N-methyl-4-[(propan-2-ylamino)methyl]aniline
CID 81149579
2-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline
CID 81144066
N-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline
CID 81149131
2-chloro-N-methyl-4-(methylaminomethyl)-N-propylaniline
CID 81149144
2-chloro-N-cyclopropyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]aniline
CID 81143682
3-[2-chloro-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol
CID 81143287

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]pentan-1-ol?
The IUPAC name of 5-[2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]pentan-1-ol (CID 107201277) is 5-[2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]pentan-1-ol.
What is the SMILES notation for 5-[2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]pentan-1-ol?
The canonical SMILES for 5-[2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]pentan-1-ol is CC(C)NCc1ccc(N(C)CCCCCO)c(Cl)c1.
What is the InChIKey of 5-[2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]pentan-1-ol?
The InChIKey is IDTWTTZASZTEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O/c1-13(2)18-12-14-7-8-16(15(17)11-14)19(3)9-5-4-6-10-20/h7-8,11,13,18,20H,4-6,9-10,12H2,1-3H3.
What are the key properties of 5-[2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]pentan-1-ol?
5-[2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]pentan-1-ol has a molecular weight of 298.86 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]pentan-1-ol is sourced from PubChem (CID 107201277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).