3-(4-chlorophenoxy)propan-1-amine;hydrochloride

C9H13Cl2NO — CID 53439626

IUPAC3-(4-chlorophenoxy)propan-1-amine;hydrochloride
SMILESCl.NCCCOc1ccc(Cl)cc1
InChIInChI=1S/C9H12ClNO.ClH/c10-8-2-4-9(5-3-8)12-7-1-6-11;/h2-5H,1,6-7,11H2;1H
InChIKeyGCTQVZFPPFPESL-UHFFFAOYSA-N
MW222.12 g/mol
LogP2.49
Rot. Bonds4

About 3-(4-chlorophenoxy)propan-1-amine;hydrochloride

3-(4-chlorophenoxy)propan-1-amine;hydrochloride (PubChem CID 53439626) has the molecular formula C9H13Cl2NO and a molecular weight of 222.12 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(4-chlorophenoxy)propan-1-amine;hydrochloride
PubChem CID53439626
Molecular FormulaC9H13Cl2NO
Molecular Weight222.12 g/mol
Exact Mass221.04
IUPAC Name3-(4-chlorophenoxy)propan-1-amine;hydrochloride
SMILESCl.NCCCOc1ccc(Cl)cc1
InChIInChI=1S/C9H12ClNO.ClH/c10-8-2-4-9(5-3-8)12-7-1-6-11;/h2-5H,1,6-7,11H2;1H
InChIKeyGCTQVZFPPFPESL-UHFFFAOYSA-N
XLogP2.49
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.12
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-chlorophenoxy)phenoxy]propan-1-amine
CID 154815318
3-[4-(4-chlorophenoxy)butoxy]propan-1-amine
CID 82352662
3-[4-(3-aminopropoxy)phenoxy]propan-1-amine
CID 3650737
5-[4-(4-chlorophenoxy)butoxy]pentan-1-amine
CID 82353611
O-[3-(4-chlorophenoxy)propyl]hydroxylamine;hydrochloride
CID 23437061
O-[3-(4-chlorophenoxy)propoxy]hydroxylamine;hydrochloride
CID 141354430
3-(3-chloro-4-fluorophenoxy)propan-1-amine
CID 60729809
2-[4-(2-aminoethoxy)phenoxy]ethanamine;dihydrochloride
CID 46786149
[4-(3-aminopropoxy)phenyl]methanol;hydrochloride
CID 118916202
4-amino-N-[2-(4-chlorophenoxy)ethyl]butanamide;hydrochloride
CID 119271547
3-(4-ethynylphenoxy)propan-1-amine
CID 138985437
3-(4-hexoxyphenoxy)propan-1-amine
CID 90318959

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)propan-1-amine;hydrochloride?
The IUPAC name of 3-(4-chlorophenoxy)propan-1-amine;hydrochloride (CID 53439626) is 3-(4-chlorophenoxy)propan-1-amine;hydrochloride.
What is the SMILES notation for 3-(4-chlorophenoxy)propan-1-amine;hydrochloride?
The canonical SMILES for 3-(4-chlorophenoxy)propan-1-amine;hydrochloride is Cl.NCCCOc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenoxy)propan-1-amine;hydrochloride?
The InChIKey is GCTQVZFPPFPESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO.ClH/c10-8-2-4-9(5-3-8)12-7-1-6-11;/h2-5H,1,6-7,11H2;1H.
What are the key properties of 3-(4-chlorophenoxy)propan-1-amine;hydrochloride?
3-(4-chlorophenoxy)propan-1-amine;hydrochloride has a molecular weight of 222.12 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)propan-1-amine;hydrochloride is sourced from PubChem (CID 53439626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).