N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]propan-1-amine

C14H20ClNO2 — CID 60883012

IUPACN-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]propan-1-amine
SMILESC=C(Cl)COc1cc(CNCCC)ccc1OC
InChIInChI=1S/C14H20ClNO2/c1-4-7-16-9-12-5-6-13(17-3)14(8-12)18-10-11(2)15/h5-6,8,16H,2,4,7,9-10H2,1,3H3
InChIKeyWFJPHRHMTCOGRF-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.33
Rot. Bonds8

About N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]propan-1-amine

N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]propan-1-amine (PubChem CID 60883012) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]propan-1-amine
PubChem CID60883012
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC NameN-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]propan-1-amine
SMILESC=C(Cl)COc1cc(CNCCC)ccc1OC
InChIInChI=1S/C14H20ClNO2/c1-4-7-16-9-12-5-6-13(17-3)14(8-12)18-10-11(2)15/h5-6,8,16H,2,4,7,9-10H2,1,3H3
InChIKeyWFJPHRHMTCOGRF-UHFFFAOYSA-N
XLogP3.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.33
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

N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-2-methoxyethanamine
CID 55147209
N-[(3-ethoxy-4-methoxyphenyl)methyl]propan-1-amine
CID 4717518
N-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 60883199
2-[2-methoxy-4-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17290875
2-[2-methoxy-5-(propylaminomethyl)phenoxy]-N-propan-2-ylacetamide
CID 43278803
N-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]propan-1-amine
CID 65176289
4-[2-methoxy-5-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 79361822
N-carbamoyl-2-[2-methoxy-4-(propylaminomethyl)phenoxy]acetamide
CID 43278640
N-[[4-(2-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine
CID 63057064
N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 4717500
N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-1-amine
CID 4717536
N-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine
CID 63044827

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]propan-1-amine (CID 60883012) is N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]propan-1-amine is C=C(Cl)COc1cc(CNCCC)ccc1OC.
What is the InChIKey of N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]propan-1-amine?
The InChIKey is WFJPHRHMTCOGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-4-7-16-9-12-5-6-13(17-3)14(8-12)18-10-11(2)15/h5-6,8,16H,2,4,7,9-10H2,1,3H3.
What are the key properties of N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]propan-1-amine?
N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]propan-1-amine has a molecular weight of 269.77 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]propan-1-amine is sourced from PubChem (CID 60883012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).