N-[(E)-but-2-enyl]-1-chloropentan-3-amine

C9H18ClN — CID 107897783

IUPACN-[(E)-but-2-enyl]-1-chloropentan-3-amine
SMILESC/C=C/CNC(CC)CCCl
InChIInChI=1S/C9H18ClN/c1-3-5-8-11-9(4-2)6-7-10/h3,5,9,11H,4,6-8H2,1-2H3/b5-3+
InChIKeyYLVDNNOOINOFEG-HWKANZROSA-N
MW175.70 g/mol
LogP2.56
Rot. Bonds6

About N-[(E)-but-2-enyl]-1-chloropentan-3-amine

N-[(E)-but-2-enyl]-1-chloropentan-3-amine (PubChem CID 107897783) has the molecular formula C9H18ClN and a molecular weight of 175.70 g/mol. Its IUPAC name is N-[(E)-but-2-enyl]-1-chloropentan-3-amine.

Molecular Properties

Compound NameN-[(E)-but-2-enyl]-1-chloropentan-3-amine
PubChem CID107897783
Molecular FormulaC9H18ClN
Molecular Weight175.70 g/mol
Exact Mass175.11
IUPAC NameN-[(E)-but-2-enyl]-1-chloropentan-3-amine
SMILESC/C=C/CNC(CC)CCCl
InChIInChI=1S/C9H18ClN/c1-3-5-8-11-9(4-2)6-7-10/h3,5,9,11H,4,6-8H2,1-2H3/b5-3+
InChIKeyYLVDNNOOINOFEG-HWKANZROSA-N
XLogP2.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.70
LogP ≤ 52.56
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-enyl]-1-chloropentan-3-amine?
The IUPAC name of N-[(E)-but-2-enyl]-1-chloropentan-3-amine (CID 107897783) is N-[(E)-but-2-enyl]-1-chloropentan-3-amine.
What is the SMILES notation for N-[(E)-but-2-enyl]-1-chloropentan-3-amine?
The canonical SMILES for N-[(E)-but-2-enyl]-1-chloropentan-3-amine is C/C=C/CNC(CC)CCCl.
What is the InChIKey of N-[(E)-but-2-enyl]-1-chloropentan-3-amine?
The InChIKey is YLVDNNOOINOFEG-HWKANZROSA-N. The full InChI is InChI=1S/C9H18ClN/c1-3-5-8-11-9(4-2)6-7-10/h3,5,9,11H,4,6-8H2,1-2H3/b5-3+.
What are the key properties of N-[(E)-but-2-enyl]-1-chloropentan-3-amine?
N-[(E)-but-2-enyl]-1-chloropentan-3-amine has a molecular weight of 175.70 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-enyl]-1-chloropentan-3-amine is sourced from PubChem (CID 107897783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).