1-(2-chlorophenyl)-N,N-diethyl-N'-octylethane-1,2-diamine

C20H35ClN2 — CID 110827062

IUPAC1-(2-chlorophenyl)-N,N-diethyl-N'-octylethane-1,2-diamine
SMILESCCCCCCCCNCC(c1ccccc1Cl)N(CC)CC
InChIInChI=1S/C20H35ClN2/c1-4-7-8-9-10-13-16-22-17-20(23(5-2)6-3)18-14-11-12-15-19(18)21/h11-12,14-15,20,22H,4-10,13,16-17H2,1-3H3
InChIKeyDATNRUFLTTWKPY-UHFFFAOYSA-N
MW338.97 g/mol
LogP5.67
Rot. Bonds13

About 1-(2-chlorophenyl)-N,N-diethyl-N'-octylethane-1,2-diamine

1-(2-chlorophenyl)-N,N-diethyl-N'-octylethane-1,2-diamine (PubChem CID 110827062) has the molecular formula C20H35ClN2 and a molecular weight of 338.97 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N,N-diethyl-N'-octylethane-1,2-diamine.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N,N-diethyl-N'-octylethane-1,2-diamine
PubChem CID110827062
Molecular FormulaC20H35ClN2
Molecular Weight338.97 g/mol
Exact Mass338.25
IUPAC Name1-(2-chlorophenyl)-N,N-diethyl-N'-octylethane-1,2-diamine
SMILESCCCCCCCCNCC(c1ccccc1Cl)N(CC)CC
InChIInChI=1S/C20H35ClN2/c1-4-7-8-9-10-13-16-22-17-20(23(5-2)6-3)18-14-11-12-15-19(18)21/h11-12,14-15,20,22H,4-10,13,16-17H2,1-3H3
InChIKeyDATNRUFLTTWKPY-UHFFFAOYSA-N
XLogP5.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.97
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-2-(octylamino)ethanol
CID 115567759
1-(4-chlorophenyl)-N,N-diethyl-N'-octylethane-1,2-diamine
CID 110827055
N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]butane-1-sulfonamide
CID 60568297
N-[(2R)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]butanamide
CID 34948840
3-chloro-N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]benzamide
CID 18280256
N-[(2R)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]thiophene-2-sulfonamide
CID 26192906
N'-[(2-chlorophenyl)methyl]-N,N-diethyl-1-phenylethane-1,2-diamine
CID 110826595
3-[[2-(diethylamino)-2-phenylethyl]amino]propan-1-ol
CID 54940285
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111323856
2-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-1-propylguanidine
CID 111029196
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111323960
(2R)-N-[(2R)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-methoxybutane-2-sulfonamide
CID 97349330

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N,N-diethyl-N'-octylethane-1,2-diamine?
The IUPAC name of 1-(2-chlorophenyl)-N,N-diethyl-N'-octylethane-1,2-diamine (CID 110827062) is 1-(2-chlorophenyl)-N,N-diethyl-N'-octylethane-1,2-diamine.
What is the SMILES notation for 1-(2-chlorophenyl)-N,N-diethyl-N'-octylethane-1,2-diamine?
The canonical SMILES for 1-(2-chlorophenyl)-N,N-diethyl-N'-octylethane-1,2-diamine is CCCCCCCCNCC(c1ccccc1Cl)N(CC)CC.
What is the InChIKey of 1-(2-chlorophenyl)-N,N-diethyl-N'-octylethane-1,2-diamine?
The InChIKey is DATNRUFLTTWKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35ClN2/c1-4-7-8-9-10-13-16-22-17-20(23(5-2)6-3)18-14-11-12-15-19(18)21/h11-12,14-15,20,22H,4-10,13,16-17H2,1-3H3.
What are the key properties of 1-(2-chlorophenyl)-N,N-diethyl-N'-octylethane-1,2-diamine?
1-(2-chlorophenyl)-N,N-diethyl-N'-octylethane-1,2-diamine has a molecular weight of 338.97 g/mol, XLogP of 5.67, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N,N-diethyl-N'-octylethane-1,2-diamine is sourced from PubChem (CID 110827062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).