N-[3-(3,5-dichlorophenyl)prop-2-enyl]-2-methylpropan-1-amine

C13H17Cl2N — CID 79348417

IUPACN-[3-(3,5-dichlorophenyl)prop-2-enyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC=Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H17Cl2N/c1-10(2)9-16-5-3-4-11-6-12(14)8-13(15)7-11/h3-4,6-8,10,16H,5,9H2,1-2H3
InChIKeyHJTSLIAWMXKHBL-UHFFFAOYSA-N
MW258.19 g/mol
LogP4.25
Rot. Bonds5

About N-[3-(3,5-dichlorophenyl)prop-2-enyl]-2-methylpropan-1-amine

N-[3-(3,5-dichlorophenyl)prop-2-enyl]-2-methylpropan-1-amine (PubChem CID 79348417) has the molecular formula C13H17Cl2N and a molecular weight of 258.19 g/mol. Its IUPAC name is N-[3-(3,5-dichlorophenyl)prop-2-enyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-(3,5-dichlorophenyl)prop-2-enyl]-2-methylpropan-1-amine
PubChem CID79348417
Molecular FormulaC13H17Cl2N
Molecular Weight258.19 g/mol
Exact Mass257.07
IUPAC NameN-[3-(3,5-dichlorophenyl)prop-2-enyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC=Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H17Cl2N/c1-10(2)9-16-5-3-4-11-6-12(14)8-13(15)7-11/h3-4,6-8,10,16H,5,9H2,1-2H3
InChIKeyHJTSLIAWMXKHBL-UHFFFAOYSA-N
XLogP4.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-chlorothiophen-2-yl)prop-2-enyl]-2-methylpropan-1-amine
CID 79426690
(E)-3-(3,5-dichlorophenyl)-N-prop-2-enylprop-2-en-1-amine
CID 19001912
N-[3-(4-bromophenyl)prop-2-enyl]-2-methylpropan-1-amine
CID 79347756
N-[3-(2,6-dichlorophenyl)prop-2-enyl]-2-methylpropan-1-amine
CID 79347868
N-[(E)-3-[3-(difluoromethyl)phenyl]prop-2-enyl]-2-methylpropan-1-amine
CID 113329486
N-[(E)-3-[4-(difluoromethyl)phenyl]prop-2-enyl]-2-methylpropan-1-amine
CID 115525800
N-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-methylpropan-1-amine
CID 50999745
4-(3-chlorophenyl)-N-(2-methylpropyl)but-3-en-1-amine
CID 79598788
1-(3-bromoprop-1-enyl)-3,5-dichlorobenzene
CID 54321123
1,3-dichloro-5-[(E)-3-methylbut-1-enyl]benzene
CID 67988300
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enyl]-2-methylpropan-1-amine
CID 79346981
(E)-4-(3,5-dichlorophenyl)-N-methylbut-3-en-2-amine
CID 103092077

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dichlorophenyl)prop-2-enyl]-2-methylpropan-1-amine?
The IUPAC name of N-[3-(3,5-dichlorophenyl)prop-2-enyl]-2-methylpropan-1-amine (CID 79348417) is N-[3-(3,5-dichlorophenyl)prop-2-enyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-(3,5-dichlorophenyl)prop-2-enyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[3-(3,5-dichlorophenyl)prop-2-enyl]-2-methylpropan-1-amine is CC(C)CNCC=Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[3-(3,5-dichlorophenyl)prop-2-enyl]-2-methylpropan-1-amine?
The InChIKey is HJTSLIAWMXKHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N/c1-10(2)9-16-5-3-4-11-6-12(14)8-13(15)7-11/h3-4,6-8,10,16H,5,9H2,1-2H3.
What are the key properties of N-[3-(3,5-dichlorophenyl)prop-2-enyl]-2-methylpropan-1-amine?
N-[3-(3,5-dichlorophenyl)prop-2-enyl]-2-methylpropan-1-amine has a molecular weight of 258.19 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dichlorophenyl)prop-2-enyl]-2-methylpropan-1-amine is sourced from PubChem (CID 79348417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).