N'-[4-chloro-2-(propylaminomethyl)phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine

C17H30ClN3 — CID 102995199

IUPACN'-[4-chloro-2-(propylaminomethyl)phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
SMILESCCCNCc1cc(Cl)ccc1N(CC)CCCN(C)C
InChIInChI=1S/C17H30ClN3/c1-5-10-19-14-15-13-16(18)8-9-17(15)21(6-2)12-7-11-20(3)4/h8-9,13,19H,5-7,10-12,14H2,1-4H3
InChIKeyVVRXHLQCXYZZCH-UHFFFAOYSA-N
MW311.90 g/mol
LogP3.62
Rot. Bonds10

About N'-[4-chloro-2-(propylaminomethyl)phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine

N'-[4-chloro-2-(propylaminomethyl)phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine (PubChem CID 102995199) has the molecular formula C17H30ClN3 and a molecular weight of 311.90 g/mol. Its IUPAC name is N'-[4-chloro-2-(propylaminomethyl)phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-chloro-2-(propylaminomethyl)phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
PubChem CID102995199
Molecular FormulaC17H30ClN3
Molecular Weight311.90 g/mol
Exact Mass311.21
IUPAC NameN'-[4-chloro-2-(propylaminomethyl)phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
SMILESCCCNCc1cc(Cl)ccc1N(CC)CCCN(C)C
InChIInChI=1S/C17H30ClN3/c1-5-10-19-14-15-13-16(18)8-9-17(15)21(6-2)12-7-11-20(3)4/h8-9,13,19H,5-7,10-12,14H2,1-4H3
InChIKeyVVRXHLQCXYZZCH-UHFFFAOYSA-N
XLogP3.62
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.90
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]ethanol
CID 114848634
4-chloro-N,N-bis(cyclopropylmethyl)-2-(propylaminomethyl)aniline
CID 114851666
4-chloro-N-ethyl-2-(methylaminomethyl)-N-propylaniline
CID 114847967
4-chloro-2-[3-(dimethylamino)propyl-ethylamino]benzaldehyde
CID 102994578
4-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-(propylaminomethyl)aniline
CID 114851544
4-chloro-2-(ethylaminomethyl)-N,N-dipropylaniline
CID 114847374
N'-[5-chloro-2-(propylaminomethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 114851389
4-chloro-N-(2,2-difluoroethyl)-N-methyl-2-(propylaminomethyl)aniline
CID 114853665
4-chloro-2-N-[3-(dimethylamino)propyl]-2-N-ethylbenzene-1,2-diamine
CID 102991096
4-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-2-(propylaminomethyl)aniline
CID 114851509
2-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,N-dimethylacetamide
CID 114848185
4-chloro-N-cyclohexyl-N-methyl-2-(propylaminomethyl)aniline
CID 114847451

Frequently Asked Questions

What is the IUPAC name of N'-[4-chloro-2-(propylaminomethyl)phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[4-chloro-2-(propylaminomethyl)phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine (CID 102995199) is N'-[4-chloro-2-(propylaminomethyl)phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[4-chloro-2-(propylaminomethyl)phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[4-chloro-2-(propylaminomethyl)phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine is CCCNCc1cc(Cl)ccc1N(CC)CCCN(C)C.
What is the InChIKey of N'-[4-chloro-2-(propylaminomethyl)phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The InChIKey is VVRXHLQCXYZZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30ClN3/c1-5-10-19-14-15-13-16(18)8-9-17(15)21(6-2)12-7-11-20(3)4/h8-9,13,19H,5-7,10-12,14H2,1-4H3.
What are the key properties of N'-[4-chloro-2-(propylaminomethyl)phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
N'-[4-chloro-2-(propylaminomethyl)phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine has a molecular weight of 311.90 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-chloro-2-(propylaminomethyl)phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 102995199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).