N-[(5-chloro-2-methoxyphenyl)methyl]propan-1-amine

C11H16ClNO — CID 4723325

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1OC
InChIInChI=1S/C11H16ClNO/c1-3-6-13-8-9-7-10(12)4-5-11(9)14-2/h4-5,7,13H,3,6,8H2,1-2H3
InChIKeyRMGFICSOIHZEEH-UHFFFAOYSA-N
MW213.71 g/mol
LogP2.85
Rot. Bonds5

About N-[(5-chloro-2-methoxyphenyl)methyl]propan-1-amine

N-[(5-chloro-2-methoxyphenyl)methyl]propan-1-amine (PubChem CID 4723325) has the molecular formula C11H16ClNO and a molecular weight of 213.71 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]propan-1-amine
PubChem CID4723325
Molecular FormulaC11H16ClNO
Molecular Weight213.71 g/mol
Exact Mass213.09
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1OC
InChIInChI=1S/C11H16ClNO/c1-3-6-13-8-9-7-10(12)4-5-11(9)14-2/h4-5,7,13H,3,6,8H2,1-2H3
InChIKeyRMGFICSOIHZEEH-UHFFFAOYSA-N
XLogP2.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.71
LogP ≤ 52.85
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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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]propan-1-amine (CID 4723325) is N-[(5-chloro-2-methoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]propan-1-amine is CCCNCc1cc(Cl)ccc1OC.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]propan-1-amine?
The InChIKey is RMGFICSOIHZEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO/c1-3-6-13-8-9-7-10(12)4-5-11(9)14-2/h4-5,7,13H,3,6,8H2,1-2H3.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]propan-1-amine?
N-[(5-chloro-2-methoxyphenyl)methyl]propan-1-amine has a molecular weight of 213.71 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 4723325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).