[3-[1-(2-aminoethylamino)ethyl]anilino]-(3-chloroanilino)methanol

C17H23ClN4O — CID 143901920

IUPAC[3-[1-(2-aminoethylamino)ethyl]anilino]-(3-chloroanilino)methanol
SMILESCC(NCCN)c1cccc(NC(O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C17H23ClN4O/c1-12(20-9-8-19)13-4-2-6-15(10-13)21-17(23)22-16-7-3-5-14(18)11-16/h2-7,10-12,17,20-23H,8-9,19H2,1H3
InChIKeyHBVGCIPELGMGQK-UHFFFAOYSA-N
MW334.85 g/mol
LogP2.75
Rot. Bonds8

About [3-[1-(2-aminoethylamino)ethyl]anilino]-(3-chloroanilino)methanol

[3-[1-(2-aminoethylamino)ethyl]anilino]-(3-chloroanilino)methanol (PubChem CID 143901920) has the molecular formula C17H23ClN4O and a molecular weight of 334.85 g/mol. Its IUPAC name is [3-[1-(2-aminoethylamino)ethyl]anilino]-(3-chloroanilino)methanol.

Molecular Properties

Compound Name[3-[1-(2-aminoethylamino)ethyl]anilino]-(3-chloroanilino)methanol
PubChem CID143901920
Molecular FormulaC17H23ClN4O
Molecular Weight334.85 g/mol
Exact Mass334.16
IUPAC Name[3-[1-(2-aminoethylamino)ethyl]anilino]-(3-chloroanilino)methanol
SMILESCC(NCCN)c1cccc(NC(O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C17H23ClN4O/c1-12(20-9-8-19)13-4-2-6-15(10-13)21-17(23)22-16-7-3-5-14(18)11-16/h2-7,10-12,17,20-23H,8-9,19H2,1H3
InChIKeyHBVGCIPELGMGQK-UHFFFAOYSA-N
XLogP2.75
TPSA82.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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1-[1-(3-chlorophenyl)ethylamino]propan-2-ol
CID 43499317
1-[1-(2-aminoethylamino)ethyl]-3-(dimethylsulfamoylamino)benzene
CID 66658186
N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81366429
[3-[1-(3-chlorophenyl)ethylamino]phenyl]methanol
CID 43715072
N-[(1R)-1-(3-chlorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 30071409
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155903
1-(3-chlorophenyl)-N-[2-(2,4-dichlorophenyl)ethyl]ethanamine
CID 43102822
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-phenylacetamide
CID 9330859
N'-(3-chlorophenyl)ethane-1,2-diamine
CID 11008376
N,1-bis(3-chlorophenyl)ethane-1,2-diamine
CID 65383380

Frequently Asked Questions

What is the IUPAC name of [3-[1-(2-aminoethylamino)ethyl]anilino]-(3-chloroanilino)methanol?
The IUPAC name of [3-[1-(2-aminoethylamino)ethyl]anilino]-(3-chloroanilino)methanol (CID 143901920) is [3-[1-(2-aminoethylamino)ethyl]anilino]-(3-chloroanilino)methanol.
What is the SMILES notation for [3-[1-(2-aminoethylamino)ethyl]anilino]-(3-chloroanilino)methanol?
The canonical SMILES for [3-[1-(2-aminoethylamino)ethyl]anilino]-(3-chloroanilino)methanol is CC(NCCN)c1cccc(NC(O)Nc2cccc(Cl)c2)c1.
What is the InChIKey of [3-[1-(2-aminoethylamino)ethyl]anilino]-(3-chloroanilino)methanol?
The InChIKey is HBVGCIPELGMGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O/c1-12(20-9-8-19)13-4-2-6-15(10-13)21-17(23)22-16-7-3-5-14(18)11-16/h2-7,10-12,17,20-23H,8-9,19H2,1H3.
What are the key properties of [3-[1-(2-aminoethylamino)ethyl]anilino]-(3-chloroanilino)methanol?
[3-[1-(2-aminoethylamino)ethyl]anilino]-(3-chloroanilino)methanol has a molecular weight of 334.85 g/mol, XLogP of 2.75, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(2-aminoethylamino)ethyl]anilino]-(3-chloroanilino)methanol is sourced from PubChem (CID 143901920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).