N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine

C14H22ClNO2 — CID 115634734

IUPACN-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
SMILESCOc1cccc(Cl)c1CNCCCOC(C)C
InChIInChI=1S/C14H22ClNO2/c1-11(2)18-9-5-8-16-10-12-13(15)6-4-7-14(12)17-3/h4,6-7,11,16H,5,8-10H2,1-3H3
InChIKeyRMBCIJAPZMYCRG-UHFFFAOYSA-N
MW271.79 g/mol
LogP3.25
Rot. Bonds8

About N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine

N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine (PubChem CID 115634734) has the molecular formula C14H22ClNO2 and a molecular weight of 271.79 g/mol. Its IUPAC name is N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
PubChem CID115634734
Molecular FormulaC14H22ClNO2
Molecular Weight271.79 g/mol
Exact Mass271.13
IUPAC NameN-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
SMILESCOc1cccc(Cl)c1CNCCCOC(C)C
InChIInChI=1S/C14H22ClNO2/c1-11(2)18-9-5-8-16-10-12-13(15)6-4-7-14(12)17-3/h4,6-7,11,16H,5,8-10H2,1-3H3
InChIKeyRMBCIJAPZMYCRG-UHFFFAOYSA-N
XLogP3.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-propan-2-yloxy-N-[(2,3,6-trichlorophenyl)methyl]butan-1-amine
CID 106007740
1-[(2-chloro-6-methoxyphenyl)methylamino]propan-2-ol
CID 115634692
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 66537297
N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17208807
N-[(8-methoxyquinolin-2-yl)methyl]-3-propan-2-yloxypropan-1-amine
CID 80701789
N-[(2-ethoxy-3-methoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17208974
N-[(2-chloro-6-methoxyphenyl)methyl]-1-methoxypropan-2-amine
CID 104815643
N-[(2-chloro-6-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 115634762
2-[(2-chloro-6-methoxyphenyl)methylamino]-4-methylpentan-1-ol
CID 113456327
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 66537474
2-[2-[(2-chloro-6-methoxyphenyl)methylamino]ethoxy]acetamide
CID 114162139
2-[(2-chloro-6-methoxyphenyl)methylamino]-1-cyclopropylethanol
CID 113238189

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine?
The IUPAC name of N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine (CID 115634734) is N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine.
What is the SMILES notation for N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine?
The canonical SMILES for N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine is COc1cccc(Cl)c1CNCCCOC(C)C.
What is the InChIKey of N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine?
The InChIKey is RMBCIJAPZMYCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2/c1-11(2)18-9-5-8-16-10-12-13(15)6-4-7-14(12)17-3/h4,6-7,11,16H,5,8-10H2,1-3H3.
What are the key properties of N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine?
N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine has a molecular weight of 271.79 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine is sourced from PubChem (CID 115634734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).