N-[1-(2,3-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine

C16H26Cl2N2 — CID 103779145

IUPACN-[1-(2,3-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
SMILESCC(NCCCCN(C)C(C)C)c1cccc(Cl)c1Cl
InChIInChI=1S/C16H26Cl2N2/c1-12(2)20(4)11-6-5-10-19-13(3)14-8-7-9-15(17)16(14)18/h7-9,12-13,19H,5-6,10-11H2,1-4H3
InChIKeyVZBLFGDGBXRFDL-UHFFFAOYSA-N
MW317.30 g/mol
LogP4.76
Rot. Bonds8

About N-[1-(2,3-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine

N-[1-(2,3-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine (PubChem CID 103779145) has the molecular formula C16H26Cl2N2 and a molecular weight of 317.30 g/mol. Its IUPAC name is N-[1-(2,3-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[1-(2,3-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
PubChem CID103779145
Molecular FormulaC16H26Cl2N2
Molecular Weight317.30 g/mol
Exact Mass316.15
IUPAC NameN-[1-(2,3-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
SMILESCC(NCCCCN(C)C(C)C)c1cccc(Cl)c1Cl
InChIInChI=1S/C16H26Cl2N2/c1-12(2)20(4)11-6-5-10-19-13(3)14-8-7-9-15(17)16(14)18/h7-9,12-13,19H,5-6,10-11H2,1-4H3
InChIKeyVZBLFGDGBXRFDL-UHFFFAOYSA-N
XLogP4.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 54.76
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

N-[1-(2,3-dichlorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 113259673
N'-methyl-N'-propan-2-yl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine
CID 106040177
N-[1-(2,3-dichlorophenyl)ethyl]-5-methoxypentan-1-amine
CID 103779812
N-[1-(2,3-dichlorophenyl)ethyl]-4-methylpentan-1-amine
CID 114079561
N'-[(1S)-1-(2,3-dichlorophenyl)ethyl]ethane-1,2-diamine
CID 129414495
N'-methyl-N-(1-naphthalen-1-ylethyl)-N'-propan-2-ylpropane-1,3-diamine
CID 103729405
3-[1-(2,3-dichlorophenyl)ethylamino]-N,N-dimethylpropanamide
CID 103780154
1-(2,3-dichlorophenyl)-N,N'-dimethyl-N'-propan-2-ylpropane-1,3-diamine
CID 114079767
N',N'-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine
CID 43764699
N-[1-(2,3-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 103776344
N'-[1-(2-chlorophenyl)ethyl]butane-1,4-diamine
CID 60895776
3-[2-[1-(2,3-dichlorophenyl)ethylamino]ethylsulfanyl]propan-1-ol
CID 103781904

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The IUPAC name of N-[1-(2,3-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine (CID 103779145) is N-[1-(2,3-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine.
What is the SMILES notation for N-[1-(2,3-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The canonical SMILES for N-[1-(2,3-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine is CC(NCCCCN(C)C(C)C)c1cccc(Cl)c1Cl.
What is the InChIKey of N-[1-(2,3-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The InChIKey is VZBLFGDGBXRFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26Cl2N2/c1-12(2)20(4)11-6-5-10-19-13(3)14-8-7-9-15(17)16(14)18/h7-9,12-13,19H,5-6,10-11H2,1-4H3.
What are the key properties of N-[1-(2,3-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
N-[1-(2,3-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine has a molecular weight of 317.30 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine is sourced from PubChem (CID 103779145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).