3-[2-chloro-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol

C17H29ClN2O — CID 81143287

IUPAC3-[2-chloro-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol
SMILESCC(C)CNCc1ccc(N(CCCO)C(C)C)c(Cl)c1
InChIInChI=1S/C17H29ClN2O/c1-13(2)11-19-12-15-6-7-17(16(18)10-15)20(14(3)4)8-5-9-21/h6-7,10,13-14,19,21H,5,8-9,11-12H2,1-4H3
InChIKeyOQTFHJFVPUNVOK-UHFFFAOYSA-N
MW312.89 g/mol
LogP3.68
Rot. Bonds9

About 3-[2-chloro-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol

3-[2-chloro-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol (PubChem CID 81143287) has the molecular formula C17H29ClN2O and a molecular weight of 312.89 g/mol. Its IUPAC name is 3-[2-chloro-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol.

Molecular Properties

Compound Name3-[2-chloro-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol
PubChem CID81143287
Molecular FormulaC17H29ClN2O
Molecular Weight312.89 g/mol
Exact Mass312.20
IUPAC Name3-[2-chloro-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol
SMILESCC(C)CNCc1ccc(N(CCCO)C(C)C)c(Cl)c1
InChIInChI=1S/C17H29ClN2O/c1-13(2)11-19-12-15-6-7-17(16(18)10-15)20(14(3)4)8-5-9-21/h6-7,10,13-14,19,21H,5,8-9,11-12H2,1-4H3
InChIKeyOQTFHJFVPUNVOK-UHFFFAOYSA-N
XLogP3.68
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.89
LogP ≤ 53.68
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-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]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-N-propan-2-yl-4-[(propan-2-ylamino)methyl]anilino]propan-1-ol
CID 81148728
2-[2-chloro-N-propan-2-yl-4-(propylaminomethyl)anilino]ethanol
CID 81148491
2-chloro-N-(cyclopropylmethyl)-4-[(2-methylpropylamino)methyl]-N-propan-2-ylaniline
CID 81144148
2-chloro-N-ethyl-4-(ethylaminomethyl)-N-propan-2-ylaniline
CID 81148688
3-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]propan-1-ol
CID 63056516
2-chloro-4-(methylaminomethyl)-N-pentyl-N-propan-2-ylaniline
CID 81149585
3-[5-bromo-2-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol
CID 63070706
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
2-chloro-4-(ethylaminomethyl)-N-methyl-N-propan-2-ylaniline
CID 81149614
2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol
CID 81159397
2-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-N-methylacetamide
CID 81149643

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol?
The IUPAC name of 3-[2-chloro-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol (CID 81143287) is 3-[2-chloro-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol.
What is the SMILES notation for 3-[2-chloro-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol?
The canonical SMILES for 3-[2-chloro-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol is CC(C)CNCc1ccc(N(CCCO)C(C)C)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol?
The InChIKey is OQTFHJFVPUNVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2O/c1-13(2)11-19-12-15-6-7-17(16(18)10-15)20(14(3)4)8-5-9-21/h6-7,10,13-14,19,21H,5,8-9,11-12H2,1-4H3.
What are the key properties of 3-[2-chloro-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol?
3-[2-chloro-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol has a molecular weight of 312.89 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol is sourced from PubChem (CID 81143287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).