N-[(2,2-dimethylcyclopropyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine

C14H18Cl3N — CID 114107583

IUPACN-[(2,2-dimethylcyclopropyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
SMILESCC(NCC1CC1(C)C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H18Cl3N/c1-8(18-7-9-6-14(9,2)3)10-4-5-11(15)13(17)12(10)16/h4-5,8-9,18H,6-7H2,1-3H3
InChIKeyKSPOHRTXQHLKPN-UHFFFAOYSA-N
MW306.66 g/mol
LogP5.34
Rot. Bonds4

About N-[(2,2-dimethylcyclopropyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine

N-[(2,2-dimethylcyclopropyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine (PubChem CID 114107583) has the molecular formula C14H18Cl3N and a molecular weight of 306.66 g/mol. Its IUPAC name is N-[(2,2-dimethylcyclopropyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(2,2-dimethylcyclopropyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
PubChem CID114107583
Molecular FormulaC14H18Cl3N
Molecular Weight306.66 g/mol
Exact Mass305.05
IUPAC NameN-[(2,2-dimethylcyclopropyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
SMILESCC(NCC1CC1(C)C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H18Cl3N/c1-8(18-7-9-6-14(9,2)3)10-4-5-11(15)13(17)12(10)16/h4-5,8-9,18H,6-7H2,1-3H3
InChIKeyKSPOHRTXQHLKPN-UHFFFAOYSA-N
XLogP5.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.66
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2,2-dimethylcyclopropyl)methyl]-1-(2,4-dimethylphenyl)ethanamine
CID 114107679
N-(oxolan-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
CID 54931945
N-[(2-methylthiolan-2-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 80726555
N-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methylsulfanylphenyl)ethanamine
CID 103716991
N',N'-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine
CID 43764699
2-[1-[(2,2-dimethylcyclopropyl)methylamino]ethyl]benzene-1,3-diol
CID 114107662
4-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-1-amine
CID 63452553
N-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 106899409
N'-methyl-N'-propan-2-yl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine
CID 106040177
N-(thiophen-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
CID 63247881
1-(2,3,4-trichlorophenyl)ethylhydrazine
CID 53402187
N-(1,3-thiazol-5-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
CID 104585412

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethylcyclopropyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine?
The IUPAC name of N-[(2,2-dimethylcyclopropyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine (CID 114107583) is N-[(2,2-dimethylcyclopropyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine.
What is the SMILES notation for N-[(2,2-dimethylcyclopropyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine?
The canonical SMILES for N-[(2,2-dimethylcyclopropyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine is CC(NCC1CC1(C)C)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of N-[(2,2-dimethylcyclopropyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine?
The InChIKey is KSPOHRTXQHLKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl3N/c1-8(18-7-9-6-14(9,2)3)10-4-5-11(15)13(17)12(10)16/h4-5,8-9,18H,6-7H2,1-3H3.
What are the key properties of N-[(2,2-dimethylcyclopropyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine?
N-[(2,2-dimethylcyclopropyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine has a molecular weight of 306.66 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethylcyclopropyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine is sourced from PubChem (CID 114107583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).