N-[[3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-1-amine

C14H19Cl2NO — CID 106436895

IUPACN-[[3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OC/C(C)=C/Cl)c(Cl)c1
InChIInChI=1S/C14H19Cl2NO/c1-3-6-17-9-12-4-5-14(13(16)7-12)18-10-11(2)8-15/h4-5,7-8,17H,3,6,9-10H2,1-2H3/b11-8+
InChIKeyVZUKHYZFCSIRDP-DHZHZOJOSA-N
MW288.22 g/mol
LogP4.36
Rot. Bonds7

About N-[[3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-1-amine

N-[[3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-1-amine (PubChem CID 106436895) has the molecular formula C14H19Cl2NO and a molecular weight of 288.22 g/mol. Its IUPAC name is N-[[3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-1-amine
PubChem CID106436895
Molecular FormulaC14H19Cl2NO
Molecular Weight288.22 g/mol
Exact Mass287.08
IUPAC NameN-[[3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OC/C(C)=C/Cl)c(Cl)c1
InChIInChI=1S/C14H19Cl2NO/c1-3-6-17-9-12-4-5-14(13(16)7-12)18-10-11(2)8-15/h4-5,7-8,17H,3,6,9-10H2,1-2H3/b11-8+
InChIKeyVZUKHYZFCSIRDP-DHZHZOJOSA-N
XLogP4.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 54.36
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-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 65365864
N-[[2-chloro-6-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-1-amine
CID 106437071
1-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 114491891
4-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 79361187
4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide
CID 63890097
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17157638
methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate
CID 63949910
N-[[3-chloro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine
CID 55193837
N-[[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 103032750
N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine
CID 106436947
N-[[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]methyl]propan-1-amine
CID 102880396
3-[2-chloro-4-(propylaminomethyl)phenoxy]-N-ethylpropanamide
CID 62324371

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-1-amine (CID 106436895) is N-[[3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-1-amine is CCCNCc1ccc(OC/C(C)=C/Cl)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-1-amine?
The InChIKey is VZUKHYZFCSIRDP-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H19Cl2NO/c1-3-6-17-9-12-4-5-14(13(16)7-12)18-10-11(2)8-15/h4-5,7-8,17H,3,6,9-10H2,1-2H3/b11-8+.
What are the key properties of N-[[3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-1-amine?
N-[[3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-1-amine has a molecular weight of 288.22 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 106436895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).