N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine

C16H25ClN2 — CID 103070461

IUPACN-[1-(3-chlorophenyl)ethyl]-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine
SMILESC=C(CNCCC)CN(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C16H25ClN2/c1-5-9-18-11-13(2)12-19(4)14(3)15-7-6-8-16(17)10-15/h6-8,10,14,18H,2,5,9,11-12H2,1,3-4H3
InChIKeyBWBZNELEMSQHHQ-UHFFFAOYSA-N
MW280.84 g/mol
LogP3.89
Rot. Bonds8

About N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine

N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine (PubChem CID 103070461) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine
PubChem CID103070461
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine
SMILESC=C(CNCCC)CN(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C16H25ClN2/c1-5-9-18-11-13(2)12-19(4)14(3)15-7-6-8-16(17)10-15/h6-8,10,14,18H,2,5,9,11-12H2,1,3-4H3
InChIKeyBWBZNELEMSQHHQ-UHFFFAOYSA-N
XLogP3.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-2-methylidenepropane-1,3-diamine
CID 103070459
N-[1-(3-chlorophenyl)ethyl]-2-ethyl-N,2-dimethyl-N'-propylpropane-1,3-diamine
CID 63494918
2-[1-(3-chlorophenyl)ethyl-methylamino]acetohydrazide
CID 63583159
3-(3-chlorophenyl)-N-propylbutan-1-amine
CID 81019397
1-[1-(3-chlorophenyl)ethyl-methylamino]-2-methylpropan-2-ol
CID 62980622
N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 62985460
N-[2-(3-chlorophenyl)-2-propan-2-yloxyethyl]propan-1-amine
CID 55036653
N'-[1-(3-chlorophenyl)ethyl]-N-(3,3-dimethylbutyl)-N'-methylethane-1,2-diamine
CID 63503143
2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylprop-2-en-1-amine
CID 103067829
4-N-[1-(3-chlorophenyl)ethyl]-1-N-ethyl-4-N-methylpentane-1,4-diamine
CID 62984747
N'-[1-(3-chlorophenyl)ethyl]-N-(cyclohexylmethyl)-N'-methylethane-1,2-diamine
CID 63503142
N-[1-(3-chlorophenyl)ethyl]-2-(2-methoxyethylamino)-N-methylacetamide
CID 79282652

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine (CID 103070461) is N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine is C=C(CNCCC)CN(C)C(C)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine?
The InChIKey is BWBZNELEMSQHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-5-9-18-11-13(2)12-19(4)14(3)15-7-6-8-16(17)10-15/h6-8,10,14,18H,2,5,9,11-12H2,1,3-4H3.
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine?
N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine has a molecular weight of 280.84 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine is sourced from PubChem (CID 103070461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).