N-[[4-(3-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine

C16H24ClNO2 — CID 76983242

IUPACN-[[4-(3-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine
SMILESCCOc1cc(CNC(C)(C)C)ccc1OCC=CCl
InChIInChI=1S/C16H24ClNO2/c1-5-19-15-11-13(12-18-16(2,3)4)7-8-14(15)20-10-6-9-17/h6-9,11,18H,5,10,12H2,1-4H3
InChIKeyACKAEMFRVHTNMI-UHFFFAOYSA-N
MW297.83 g/mol
LogP4.10
Rot. Bonds7

About N-[[4-(3-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine

N-[[4-(3-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine (PubChem CID 76983242) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is N-[[4-(3-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[4-(3-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine
PubChem CID76983242
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC NameN-[[4-(3-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine
SMILESCCOc1cc(CNC(C)(C)C)ccc1OCC=CCl
InChIInChI=1S/C16H24ClNO2/c1-5-19-15-11-13(12-18-16(2,3)4)7-8-14(15)20-10-6-9-17/h6-9,11,18H,5,10,12H2,1-4H3
InChIKeyACKAEMFRVHTNMI-UHFFFAOYSA-N
XLogP4.10
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717191
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine;dihydrochloride
CID 17055788
N-[(3,4-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 4722949
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156923
2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol
CID 4109207
N-[[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 76983199
N-[[2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 76983308
N-[[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]methyl]-2-methylpropan-2-amine
CID 79892271
N-[[4-[(E)-but-2-enoxy]-3-ethoxyphenyl]methyl]cyclopropanamine
CID 60881654
2-[2-ethoxy-4-[(2-methylbutan-2-ylamino)methyl]phenoxy]ethanol
CID 29228499
[3-[(E)-3-chloroprop-2-enoxy]-4-methoxyphenyl]methanol
CID 28562270
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylpentan-2-amine
CID 115621687

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[4-(3-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine (CID 76983242) is N-[[4-(3-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[4-(3-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[4-(3-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine is CCOc1cc(CNC(C)(C)C)ccc1OCC=CCl.
What is the InChIKey of N-[[4-(3-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is ACKAEMFRVHTNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-5-19-15-11-13(12-18-16(2,3)4)7-8-14(15)20-10-6-9-17/h6-9,11,18H,5,10,12H2,1-4H3.
What are the key properties of N-[[4-(3-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine?
N-[[4-(3-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 297.83 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 76983242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).