chloromethylbenzene;N,N-dimethylprop-2-en-1-amine

C12H18ClN — CID 175261979

IUPACchloromethylbenzene;N,N-dimethylprop-2-en-1-amine
SMILESC=CCN(C)C.ClCc1ccccc1
InChIInChI=1S/C7H7Cl.C5H11N/c8-6-7-4-2-1-3-5-7;1-4-5-6(2)3/h1-5H,6H2;4H,1,5H2,2-3H3
InChIKeyNSNILCMUNRHCEJ-UHFFFAOYSA-N
MW211.74 g/mol
LogP3.16
Rot. Bonds3

About chloromethylbenzene;N,N-dimethylprop-2-en-1-amine

chloromethylbenzene;N,N-dimethylprop-2-en-1-amine (PubChem CID 175261979) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is chloromethylbenzene;N,N-dimethylprop-2-en-1-amine.

Molecular Properties

Compound Namechloromethylbenzene;N,N-dimethylprop-2-en-1-amine
PubChem CID175261979
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC Namechloromethylbenzene;N,N-dimethylprop-2-en-1-amine
SMILESC=CCN(C)C.ClCc1ccccc1
InChIInChI=1S/C7H7Cl.C5H11N/c8-6-7-4-2-1-3-5-7;1-4-5-6(2)3/h1-5H,6H2;4H,1,5H2,2-3H3
InChIKeyNSNILCMUNRHCEJ-UHFFFAOYSA-N
XLogP3.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.74
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

chloromethylbenzene;prop-2-enylbenzene
CID 174528909
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CID 18435300
chloromethylbenzene;ruthenium
CID 161305198
chloromethylbenzene;methane
CID 174969037
chloromethylbenzene;N-methylmethanamine
CID 21478070
chloromethylbenzene;1,2-dichloroethane
CID 160867492
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CID 87892299
N,N-dimethylprop-2-en-1-amine;gold;dihydrochloride
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1-(chloromethyl)-4-phenylbenzene
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N-methyl-N-[(4-phenylphenyl)methyl]prop-2-en-1-amine
CID 57106093

Frequently Asked Questions

What is the IUPAC name of chloromethylbenzene;N,N-dimethylprop-2-en-1-amine?
The IUPAC name of chloromethylbenzene;N,N-dimethylprop-2-en-1-amine (CID 175261979) is chloromethylbenzene;N,N-dimethylprop-2-en-1-amine.
What is the SMILES notation for chloromethylbenzene;N,N-dimethylprop-2-en-1-amine?
The canonical SMILES for chloromethylbenzene;N,N-dimethylprop-2-en-1-amine is C=CCN(C)C.ClCc1ccccc1.
What is the InChIKey of chloromethylbenzene;N,N-dimethylprop-2-en-1-amine?
The InChIKey is NSNILCMUNRHCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl.C5H11N/c8-6-7-4-2-1-3-5-7;1-4-5-6(2)3/h1-5H,6H2;4H,1,5H2,2-3H3.
What are the key properties of chloromethylbenzene;N,N-dimethylprop-2-en-1-amine?
chloromethylbenzene;N,N-dimethylprop-2-en-1-amine has a molecular weight of 211.74 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethylbenzene;N,N-dimethylprop-2-en-1-amine is sourced from PubChem (CID 175261979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).