3-[2-chloro-N-propan-2-yl-4-[(propan-2-ylamino)methyl]anilino]propan-1-ol

C16H27ClN2O — CID 81148728

IUPAC3-[2-chloro-N-propan-2-yl-4-[(propan-2-ylamino)methyl]anilino]propan-1-ol
SMILESCC(C)NCc1ccc(N(CCCO)C(C)C)c(Cl)c1
InChIInChI=1S/C16H27ClN2O/c1-12(2)18-11-14-6-7-16(15(17)10-14)19(13(3)4)8-5-9-20/h6-7,10,12-13,18,20H,5,8-9,11H2,1-4H3
InChIKeyOQVCLHOIBAQBRC-UHFFFAOYSA-N
MW298.86 g/mol
LogP3.44
Rot. Bonds8

About 3-[2-chloro-N-propan-2-yl-4-[(propan-2-ylamino)methyl]anilino]propan-1-ol

3-[2-chloro-N-propan-2-yl-4-[(propan-2-ylamino)methyl]anilino]propan-1-ol (PubChem CID 81148728) has the molecular formula C16H27ClN2O and a molecular weight of 298.86 g/mol. Its IUPAC name is 3-[2-chloro-N-propan-2-yl-4-[(propan-2-ylamino)methyl]anilino]propan-1-ol.

Molecular Properties

Compound Name3-[2-chloro-N-propan-2-yl-4-[(propan-2-ylamino)methyl]anilino]propan-1-ol
PubChem CID81148728
Molecular FormulaC16H27ClN2O
Molecular Weight298.86 g/mol
Exact Mass298.18
IUPAC Name3-[2-chloro-N-propan-2-yl-4-[(propan-2-ylamino)methyl]anilino]propan-1-ol
SMILESCC(C)NCc1ccc(N(CCCO)C(C)C)c(Cl)c1
InChIInChI=1S/C16H27ClN2O/c1-12(2)18-11-14-6-7-16(15(17)10-14)19(13(3)4)8-5-9-20/h6-7,10,12-13,18,20H,5,8-9,11H2,1-4H3
InChIKeyOQVCLHOIBAQBRC-UHFFFAOYSA-N
XLogP3.44
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
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'}

Analyze 3-[2-chloro-N-propan-2-yl-4-[(propan-2-ylamino)methyl]anilino]propan-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-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol
CID 81143287
5-[2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]pentan-1-ol
CID 107201277
2-[2-chloro-N-propan-2-yl-4-(propylaminomethyl)anilino]ethanol
CID 81148491
2-chloro-4-(methylaminomethyl)-N-pentyl-N-propan-2-ylaniline
CID 81149585
2-chloro-N-ethyl-4-(ethylaminomethyl)-N-propan-2-ylaniline
CID 81148688
2-chloro-4-(methylaminomethyl)-N-propan-2-yl-N-propylaniline
CID 81149224
3-[4-chloro-2-(methylaminomethyl)-N-propan-2-ylanilino]propan-1-ol
CID 114849790
6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702513
2-[2-chloro-4-(methylaminomethyl)-N-pentan-3-ylanilino]ethanol
CID 81149182
2-chloro-N-(1-methoxypropan-2-yl)-N-methyl-4-[(propan-2-ylamino)methyl]aniline
CID 81149579
2-chloro-N-cyclopropyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]aniline
CID 81143682
2-chloro-4-(ethylaminomethyl)-N-methyl-N-propan-2-ylaniline
CID 81149614

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-N-propan-2-yl-4-[(propan-2-ylamino)methyl]anilino]propan-1-ol?
The IUPAC name of 3-[2-chloro-N-propan-2-yl-4-[(propan-2-ylamino)methyl]anilino]propan-1-ol (CID 81148728) is 3-[2-chloro-N-propan-2-yl-4-[(propan-2-ylamino)methyl]anilino]propan-1-ol.
What is the SMILES notation for 3-[2-chloro-N-propan-2-yl-4-[(propan-2-ylamino)methyl]anilino]propan-1-ol?
The canonical SMILES for 3-[2-chloro-N-propan-2-yl-4-[(propan-2-ylamino)methyl]anilino]propan-1-ol is CC(C)NCc1ccc(N(CCCO)C(C)C)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-N-propan-2-yl-4-[(propan-2-ylamino)methyl]anilino]propan-1-ol?
The InChIKey is OQVCLHOIBAQBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O/c1-12(2)18-11-14-6-7-16(15(17)10-14)19(13(3)4)8-5-9-20/h6-7,10,12-13,18,20H,5,8-9,11H2,1-4H3.
What are the key properties of 3-[2-chloro-N-propan-2-yl-4-[(propan-2-ylamino)methyl]anilino]propan-1-ol?
3-[2-chloro-N-propan-2-yl-4-[(propan-2-ylamino)methyl]anilino]propan-1-ol has a molecular weight of 298.86 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-N-propan-2-yl-4-[(propan-2-ylamino)methyl]anilino]propan-1-ol is sourced from PubChem (CID 81148728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).