3-chloro-N-[(E)-3-chloroprop-2-enyl]-N-propan-2-ylpropan-1-amine

C9H17Cl2N — CID 107900968

IUPAC3-chloro-N-[(E)-3-chloroprop-2-enyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(C/C=C/Cl)CCCCl
InChIInChI=1S/C9H17Cl2N/c1-9(2)12(7-3-5-10)8-4-6-11/h3,5,9H,4,6-8H2,1-2H3/b5-3+
InChIKeyJZIQFMDTRWCAOU-HWKANZROSA-N
MW210.15 g/mol
LogP3.08
Rot. Bonds6

About 3-chloro-N-[(E)-3-chloroprop-2-enyl]-N-propan-2-ylpropan-1-amine

3-chloro-N-[(E)-3-chloroprop-2-enyl]-N-propan-2-ylpropan-1-amine (PubChem CID 107900968) has the molecular formula C9H17Cl2N and a molecular weight of 210.15 g/mol. Its IUPAC name is 3-chloro-N-[(E)-3-chloroprop-2-enyl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(E)-3-chloroprop-2-enyl]-N-propan-2-ylpropan-1-amine
PubChem CID107900968
Molecular FormulaC9H17Cl2N
Molecular Weight210.15 g/mol
Exact Mass209.07
IUPAC Name3-chloro-N-[(E)-3-chloroprop-2-enyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(C/C=C/Cl)CCCCl
InChIInChI=1S/C9H17Cl2N/c1-9(2)12(7-3-5-10)8-4-6-11/h3,5,9H,4,6-8H2,1-2H3/b5-3+
InChIKeyJZIQFMDTRWCAOU-HWKANZROSA-N
XLogP3.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-chloroethyl)-N-propan-2-ylbut-2-en-1-amine
CID 107897671
3-chloro-N-(2-methoxyethyl)-N-propan-2-ylpropan-1-amine
CID 63389217
N-(3-chloropropyl)-N-propan-2-yldecan-1-amine
CID 55183302
3-chloro-N-propan-2-yl-N-(2-propylsulfonylethyl)propan-1-amine
CID 106730857
6-chloro-N-propan-2-yl-N-propylhexan-1-amine
CID 62227256
N-(2-chloroethyl)-N-prop-2-enylpropan-2-amine;hydrochloride
CID 57349420
ethyl 2-[3-chloroprop-2-enyl(propan-2-yl)amino]acetate
CID 76931432
5-chloro-N-(2-methoxyethyl)-N-propan-2-ylpentan-1-amine
CID 82960772
3-chloro-N-[(4-iodophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 65491139
3-chloro-N-[(5-methyl-3-pyridinyl)methyl]-N-propan-2-ylpropan-1-amine
CID 102878809
3-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-N-propan-2-ylpropan-1-amine
CID 114531717
3-[6-chlorohexyl(propan-2-yl)amino]propanenitrile
CID 62229326

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-3-chloroprop-2-enyl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-chloro-N-[(E)-3-chloroprop-2-enyl]-N-propan-2-ylpropan-1-amine (CID 107900968) is 3-chloro-N-[(E)-3-chloroprop-2-enyl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-chloro-N-[(E)-3-chloroprop-2-enyl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-chloro-N-[(E)-3-chloroprop-2-enyl]-N-propan-2-ylpropan-1-amine is CC(C)N(C/C=C/Cl)CCCCl.
What is the InChIKey of 3-chloro-N-[(E)-3-chloroprop-2-enyl]-N-propan-2-ylpropan-1-amine?
The InChIKey is JZIQFMDTRWCAOU-HWKANZROSA-N. The full InChI is InChI=1S/C9H17Cl2N/c1-9(2)12(7-3-5-10)8-4-6-11/h3,5,9H,4,6-8H2,1-2H3/b5-3+.
What are the key properties of 3-chloro-N-[(E)-3-chloroprop-2-enyl]-N-propan-2-ylpropan-1-amine?
3-chloro-N-[(E)-3-chloroprop-2-enyl]-N-propan-2-ylpropan-1-amine has a molecular weight of 210.15 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-3-chloroprop-2-enyl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 107900968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).