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

C16H27ClN2 — CID 106040410

IUPACN-[1-(4-chlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCCC(NCCCN(C)C(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C16H27ClN2/c1-5-16(14-7-9-15(17)10-8-14)18-11-6-12-19(4)13(2)3/h7-10,13,16,18H,5-6,11-12H2,1-4H3
InChIKeyNHRDJDUTLUMADV-UHFFFAOYSA-N
MW282.86 g/mol
LogP4.11
Rot. Bonds8

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

N-[1-(4-chlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (PubChem CID 106040410) has the molecular formula C16H27ClN2 and a molecular weight of 282.86 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
PubChem CID106040410
Molecular FormulaC16H27ClN2
Molecular Weight282.86 g/mol
Exact Mass282.19
IUPAC NameN-[1-(4-chlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCCC(NCCCN(C)C(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C16H27ClN2/c1-5-16(14-7-9-15(17)10-8-14)18-11-6-12-19(4)13(2)3/h7-10,13,16,18H,5-6,11-12H2,1-4H3
InChIKeyNHRDJDUTLUMADV-UHFFFAOYSA-N
XLogP4.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.86
LogP ≤ 54.11
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-(3,4-dichlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106040767
N-[1-(3-chlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103716760
5-[1-(4-chlorophenyl)propylamino]pentan-2-ol
CID 107270366
1-(4-chlorophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine
CID 115577081
5-[1-(4-chlorophenyl)propylamino]-2-methylpentan-1-ol
CID 103905460
1-(4-chlorophenyl)-N-(3-ethylsulfanylpropyl)propan-1-amine
CID 113246417
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103881310
N-[1-(3,4-difluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103716762
N-[1-(4-chlorophenyl)butyl]-N',N'-diethylpropane-1,3-diamine
CID 43102215
N-[1-(4-chlorophenyl)propyl]-3,3,3-trifluoropropan-1-amine
CID 55175519
N-[1-(3,4-dimethoxyphenyl)propyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62636259
4-bromo-2-[1-[3-[methyl(propan-2-yl)amino]propylamino]propyl]phenol
CID 104924511

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N-[1-(4-chlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (CID 106040410) is N-[1-(4-chlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N-[1-(4-chlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N-[1-(4-chlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is CCC(NCCCN(C)C(C)C)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The InChIKey is NHRDJDUTLUMADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2/c1-5-16(14-7-9-15(17)10-8-14)18-11-6-12-19(4)13(2)3/h7-10,13,16,18H,5-6,11-12H2,1-4H3.
What are the key properties of N-[1-(4-chlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
N-[1-(4-chlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine has a molecular weight of 282.86 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 106040410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).