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

C16H26Cl2N2 — CID 106040767

IUPACN-[1-(3,4-dichlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCCC(NCCCN(C)C(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H26Cl2N2/c1-5-16(13-7-8-14(17)15(18)11-13)19-9-6-10-20(4)12(2)3/h7-8,11-12,16,19H,5-6,9-10H2,1-4H3
InChIKeyPFEAEKLXCCBMOJ-UHFFFAOYSA-N
MW317.30 g/mol
LogP4.76
Rot. Bonds8

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

N-[1-(3,4-dichlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (PubChem CID 106040767) has the molecular formula C16H26Cl2N2 and a molecular weight of 317.30 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[1-(3,4-dichlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
PubChem CID106040767
Molecular FormulaC16H26Cl2N2
Molecular Weight317.30 g/mol
Exact Mass316.15
IUPAC NameN-[1-(3,4-dichlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCCC(NCCCN(C)C(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H26Cl2N2/c1-5-16(13-7-8-14(17)15(18)11-13)19-9-6-10-20(4)12(2)3/h7-8,11-12,16,19H,5-6,9-10H2,1-4H3
InChIKeyPFEAEKLXCCBMOJ-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-(4-chlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106040410
N-[1-(3-chlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103716760
N-[1-(3,4-dichlorophenyl)propyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43757507
N-[1-(3,4-dichlorophenyl)propyl]-N',N'-dimethylethane-1,2-diamine
CID 43754801
N'-[1-(3,4-dichlorophenyl)propyl]propane-1,3-diamine
CID 60888195
N-[1-(3,4-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 55097372
1-N-[1-(3,4-dichlorophenyl)propyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913520
4-[1-(3,4-dichlorophenyl)propylamino]butanamide
CID 60863213
N-[1-(3,4-dimethoxyphenyl)propyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62636259
1-(3,4-dichlorophenyl)-N-propan-2-ylpropan-1-amine
CID 43756202
N'-methyl-N'-propan-2-yl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine
CID 106040177
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103881310

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N-[1-(3,4-dichlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (CID 106040767) is N-[1-(3,4-dichlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N-[1-(3,4-dichlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N-[1-(3,4-dichlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is CCC(NCCCN(C)C(C)C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-(3,4-dichlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The InChIKey is PFEAEKLXCCBMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26Cl2N2/c1-5-16(13-7-8-14(17)15(18)11-13)19-9-6-10-20(4)12(2)3/h7-8,11-12,16,19H,5-6,9-10H2,1-4H3.
What are the key properties of N-[1-(3,4-dichlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
N-[1-(3,4-dichlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-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-(3,4-dichlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 106040767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).