1,3-dichloropropan-2-ol;N,N-dipropylpropan-1-amine

C12H27Cl2NO — CID 146662628

IUPAC1,3-dichloropropan-2-ol;N,N-dipropylpropan-1-amine
SMILESCCCN(CCC)CCC.OC(CCl)CCl
InChIInChI=1S/C9H21N.C3H6Cl2O/c1-4-7-10(8-5-2)9-6-3;4-1-3(6)2-5/h4-9H2,1-3H3;3,6H,1-2H2
InChIKeyLXUGKYAGNUKUBF-UHFFFAOYSA-N
MW272.26 g/mol
LogP3.34
Rot. Bonds8

About 1,3-dichloropropan-2-ol;N,N-dipropylpropan-1-amine

1,3-dichloropropan-2-ol;N,N-dipropylpropan-1-amine (PubChem CID 146662628) has the molecular formula C12H27Cl2NO and a molecular weight of 272.26 g/mol. Its IUPAC name is 1,3-dichloropropan-2-ol;N,N-dipropylpropan-1-amine.

Molecular Properties

Compound Name1,3-dichloropropan-2-ol;N,N-dipropylpropan-1-amine
PubChem CID146662628
Molecular FormulaC12H27Cl2NO
Molecular Weight272.26 g/mol
Exact Mass271.15
IUPAC Name1,3-dichloropropan-2-ol;N,N-dipropylpropan-1-amine
SMILESCCCN(CCC)CCC.OC(CCl)CCl
InChIInChI=1S/C9H21N.C3H6Cl2O/c1-4-7-10(8-5-2)9-6-3;4-1-3(6)2-5/h4-9H2,1-3H3;3,6H,1-2H2
InChIKeyLXUGKYAGNUKUBF-UHFFFAOYSA-N
XLogP3.34
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloropropan-2-ol;N,N-dipropylpropan-1-amine?
The IUPAC name of 1,3-dichloropropan-2-ol;N,N-dipropylpropan-1-amine (CID 146662628) is 1,3-dichloropropan-2-ol;N,N-dipropylpropan-1-amine.
What is the SMILES notation for 1,3-dichloropropan-2-ol;N,N-dipropylpropan-1-amine?
The canonical SMILES for 1,3-dichloropropan-2-ol;N,N-dipropylpropan-1-amine is CCCN(CCC)CCC.OC(CCl)CCl.
What is the InChIKey of 1,3-dichloropropan-2-ol;N,N-dipropylpropan-1-amine?
The InChIKey is LXUGKYAGNUKUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N.C3H6Cl2O/c1-4-7-10(8-5-2)9-6-3;4-1-3(6)2-5/h4-9H2,1-3H3;3,6H,1-2H2.
What are the key properties of 1,3-dichloropropan-2-ol;N,N-dipropylpropan-1-amine?
1,3-dichloropropan-2-ol;N,N-dipropylpropan-1-amine has a molecular weight of 272.26 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloropropan-2-ol;N,N-dipropylpropan-1-amine is sourced from PubChem (CID 146662628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).