2-N-[2-(3-chlorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine

C14H23ClN2O — CID 119929206

IUPAC2-N-[2-(3-chlorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine
SMILESCC(C)C(C)(CN)NCCOc1cccc(Cl)c1
InChIInChI=1S/C14H23ClN2O/c1-11(2)14(3,10-16)17-7-8-18-13-6-4-5-12(15)9-13/h4-6,9,11,17H,7-8,10,16H2,1-3H3
InChIKeySJPLOQKBGGCUOX-UHFFFAOYSA-N
MW270.80 g/mol
LogP2.68
Rot. Bonds7

About 2-N-[2-(3-chlorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine

2-N-[2-(3-chlorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine (PubChem CID 119929206) has the molecular formula C14H23ClN2O and a molecular weight of 270.80 g/mol. Its IUPAC name is 2-N-[2-(3-chlorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-(3-chlorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine
PubChem CID119929206
Molecular FormulaC14H23ClN2O
Molecular Weight270.80 g/mol
Exact Mass270.15
IUPAC Name2-N-[2-(3-chlorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine
SMILESCC(C)C(C)(CN)NCCOc1cccc(Cl)c1
InChIInChI=1S/C14H23ClN2O/c1-11(2)14(3,10-16)17-7-8-18-13-6-4-5-12(15)9-13/h4-6,9,11,17H,7-8,10,16H2,1-3H3
InChIKeySJPLOQKBGGCUOX-UHFFFAOYSA-N
XLogP2.68
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.80
LogP ≤ 52.68
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

2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine
CID 120966485
2-amino-N-[2-(3-chlorophenoxy)ethyl]propanamide;hydrochloride
CID 119295698
3-(3-chlorophenoxy)propan-1-amine;ethane
CID 156874591
4-(3-chlorophenoxy)-2-N,2-N,2-trimethylbutane-1,2-diamine
CID 112501140
1-chloro-3-(2-propan-2-yloxyethoxy)benzene
CID 60643608
4-amino-N-[2-(3-chlorophenoxy)ethyl]-3-methoxybutanamide
CID 120589375
4-(3-chlorophenoxy)-N,2-dimethylbutan-2-amine
CID 94684961
N-[2-(3-chlorophenoxy)ethyl]-2-methylaniline
CID 62572300
N-[2-[2-(3-chlorophenoxy)ethoxy]ethyl]propan-2-amine
CID 2280848
N-[2-(3-chlorophenoxy)ethyl]butan-1-amine
CID 60684753
N-[2-(3-chlorophenoxy)ethyl]-3-methoxypropan-1-amine
CID 60684435
2-amino-N-[2-(3-chlorophenoxy)ethyl]acetamide;hydrochloride
CID 119295694

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(3-chlorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine?
The IUPAC name of 2-N-[2-(3-chlorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine (CID 119929206) is 2-N-[2-(3-chlorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[2-(3-chlorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine?
The canonical SMILES for 2-N-[2-(3-chlorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine is CC(C)C(C)(CN)NCCOc1cccc(Cl)c1.
What is the InChIKey of 2-N-[2-(3-chlorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine?
The InChIKey is SJPLOQKBGGCUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O/c1-11(2)14(3,10-16)17-7-8-18-13-6-4-5-12(15)9-13/h4-6,9,11,17H,7-8,10,16H2,1-3H3.
What are the key properties of 2-N-[2-(3-chlorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine?
2-N-[2-(3-chlorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine has a molecular weight of 270.80 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(3-chlorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine is sourced from PubChem (CID 119929206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).