N-[[5-chloro-2-(cyclopropylmethoxymethoxy)-3-methoxyphenyl]methyl]ethanamine

C15H22ClNO3 — CID 106929446

IUPACN-[[5-chloro-2-(cyclopropylmethoxymethoxy)-3-methoxyphenyl]methyl]ethanamine
SMILESCCNCc1cc(Cl)cc(OC)c1OCOCC1CC1
InChIInChI=1S/C15H22ClNO3/c1-3-17-8-12-6-13(16)7-14(18-2)15(12)20-10-19-9-11-4-5-11/h6-7,11,17H,3-5,8-10H2,1-2H3
InChIKeyDRPZVHOSGBEVNS-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.22
Rot. Bonds9

About N-[[5-chloro-2-(cyclopropylmethoxymethoxy)-3-methoxyphenyl]methyl]ethanamine

N-[[5-chloro-2-(cyclopropylmethoxymethoxy)-3-methoxyphenyl]methyl]ethanamine (PubChem CID 106929446) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is N-[[5-chloro-2-(cyclopropylmethoxymethoxy)-3-methoxyphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-chloro-2-(cyclopropylmethoxymethoxy)-3-methoxyphenyl]methyl]ethanamine
PubChem CID106929446
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC NameN-[[5-chloro-2-(cyclopropylmethoxymethoxy)-3-methoxyphenyl]methyl]ethanamine
SMILESCCNCc1cc(Cl)cc(OC)c1OCOCC1CC1
InChIInChI=1S/C15H22ClNO3/c1-3-17-8-12-6-13(16)7-14(18-2)15(12)20-10-19-9-11-4-5-11/h6-7,11,17H,3-5,8-10H2,1-2H3
InChIKeyDRPZVHOSGBEVNS-UHFFFAOYSA-N
XLogP3.22
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[5-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 104665044
N-[[5-chloro-3-methoxy-2-(2-propoxyethoxy)phenyl]methyl]ethanamine
CID 106450715
1-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]-2-methylpropan-2-ol
CID 104664704
2-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]-N,N-dimethylethanamine
CID 104664745
6-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]hexan-1-ol
CID 107702870
1-[5-chloro-2-(ethoxymethoxy)-3-methoxyphenyl]-N-methylmethanamine
CID 104664444
N-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]ethanamine chloride
CID 53347083
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine;dihydrochloride
CID 17159542
N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine
CID 114471773
1-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]-3-ethoxypropan-2-ol
CID 104664675
4-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]butan-2-ol
CID 104664581
N-[[5-chloro-3-methoxy-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]ethanamine
CID 104664687

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(cyclopropylmethoxymethoxy)-3-methoxyphenyl]methyl]ethanamine?
The IUPAC name of N-[[5-chloro-2-(cyclopropylmethoxymethoxy)-3-methoxyphenyl]methyl]ethanamine (CID 106929446) is N-[[5-chloro-2-(cyclopropylmethoxymethoxy)-3-methoxyphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-chloro-2-(cyclopropylmethoxymethoxy)-3-methoxyphenyl]methyl]ethanamine?
The canonical SMILES for N-[[5-chloro-2-(cyclopropylmethoxymethoxy)-3-methoxyphenyl]methyl]ethanamine is CCNCc1cc(Cl)cc(OC)c1OCOCC1CC1.
What is the InChIKey of N-[[5-chloro-2-(cyclopropylmethoxymethoxy)-3-methoxyphenyl]methyl]ethanamine?
The InChIKey is DRPZVHOSGBEVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-3-17-8-12-6-13(16)7-14(18-2)15(12)20-10-19-9-11-4-5-11/h6-7,11,17H,3-5,8-10H2,1-2H3.
What are the key properties of N-[[5-chloro-2-(cyclopropylmethoxymethoxy)-3-methoxyphenyl]methyl]ethanamine?
N-[[5-chloro-2-(cyclopropylmethoxymethoxy)-3-methoxyphenyl]methyl]ethanamine has a molecular weight of 299.80 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(cyclopropylmethoxymethoxy)-3-methoxyphenyl]methyl]ethanamine is sourced from PubChem (CID 106929446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).