N-[2-(2-chloroethoxy)ethyl]-3-phenoxypropan-1-amine

C13H20ClNO2 — CID 65023904

IUPACN-[2-(2-chloroethoxy)ethyl]-3-phenoxypropan-1-amine
SMILESClCCOCCNCCCOc1ccccc1
InChIInChI=1S/C13H20ClNO2/c14-7-11-16-12-9-15-8-4-10-17-13-5-2-1-3-6-13/h1-3,5-6,15H,4,7-12H2
InChIKeyDUGZFNKEPOJMTP-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.30
Rot. Bonds10

About N-[2-(2-chloroethoxy)ethyl]-3-phenoxypropan-1-amine

N-[2-(2-chloroethoxy)ethyl]-3-phenoxypropan-1-amine (PubChem CID 65023904) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is N-[2-(2-chloroethoxy)ethyl]-3-phenoxypropan-1-amine.

Molecular Properties

Compound NameN-[2-(2-chloroethoxy)ethyl]-3-phenoxypropan-1-amine
PubChem CID65023904
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC NameN-[2-(2-chloroethoxy)ethyl]-3-phenoxypropan-1-amine
SMILESClCCOCCNCCCOc1ccccc1
InChIInChI=1S/C13H20ClNO2/c14-7-11-16-12-9-15-8-4-10-17-13-5-2-1-3-6-13/h1-3,5-6,15H,4,7-12H2
InChIKeyDUGZFNKEPOJMTP-UHFFFAOYSA-N
XLogP2.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethoxy)-N-(2-phenoxyethyl)ethanamine
CID 65024254
N-[2-(2-methoxyethoxy)ethyl]-3-phenoxypropan-1-amine
CID 62937995
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
3-(2-methoxyethoxy)-N-(3-phenoxypropyl)propan-1-amine
CID 103605643
N-[2-(2-phenoxyethoxy)ethyl]hexan-1-amine
CID 62564835
4-bromo-N-(2-phenoxyethyl)butan-1-amine
CID 106844867
3-(2-phenoxyethoxy)-N-propylpropan-1-amine
CID 55133853
2-(3-chloropropoxy)ethoxybenzene
CID 24689326
N-(2-phenoxyethyl)-3-propan-2-yloxypropan-1-amine
CID 60691183
5-chloro-2,2-dimethyl-N-(3-phenoxypropyl)pentan-1-amine
CID 106141093
3-[2-[2-(3-phenoxypropylamino)ethylsulfanylsulfonyloxy]ethylamino]propoxybenzene
CID 21119902
N-(2-fluoroethyl)-2-phenoxyethanamine
CID 80694190

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroethoxy)ethyl]-3-phenoxypropan-1-amine?
The IUPAC name of N-[2-(2-chloroethoxy)ethyl]-3-phenoxypropan-1-amine (CID 65023904) is N-[2-(2-chloroethoxy)ethyl]-3-phenoxypropan-1-amine.
What is the SMILES notation for N-[2-(2-chloroethoxy)ethyl]-3-phenoxypropan-1-amine?
The canonical SMILES for N-[2-(2-chloroethoxy)ethyl]-3-phenoxypropan-1-amine is ClCCOCCNCCCOc1ccccc1.
What is the InChIKey of N-[2-(2-chloroethoxy)ethyl]-3-phenoxypropan-1-amine?
The InChIKey is DUGZFNKEPOJMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c14-7-11-16-12-9-15-8-4-10-17-13-5-2-1-3-6-13/h1-3,5-6,15H,4,7-12H2.
What are the key properties of N-[2-(2-chloroethoxy)ethyl]-3-phenoxypropan-1-amine?
N-[2-(2-chloroethoxy)ethyl]-3-phenoxypropan-1-amine has a molecular weight of 257.76 g/mol, XLogP of 2.30, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethoxy)ethyl]-3-phenoxypropan-1-amine is sourced from PubChem (CID 65023904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).