N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-methylbutan-2-amine

C17H28ClNO2 — CID 29226721

IUPACN-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-methylbutan-2-amine
SMILESCCCOc1c(Cl)cc(CNC(C)(C)CC)cc1OCC
InChIInChI=1S/C17H28ClNO2/c1-6-9-21-16-14(18)10-13(11-15(16)20-8-3)12-19-17(4,5)7-2/h10-11,19H,6-9,12H2,1-5H3
InChIKeyUZWDZZDMQCILOJ-UHFFFAOYSA-N
MW313.87 g/mol
LogP4.81
Rot. Bonds9

About N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-methylbutan-2-amine

N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-methylbutan-2-amine (PubChem CID 29226721) has the molecular formula C17H28ClNO2 and a molecular weight of 313.87 g/mol. Its IUPAC name is N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-methylbutan-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-methylbutan-2-amine
PubChem CID29226721
Molecular FormulaC17H28ClNO2
Molecular Weight313.87 g/mol
Exact Mass313.18
IUPAC NameN-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-methylbutan-2-amine
SMILESCCCOc1c(Cl)cc(CNC(C)(C)CC)cc1OCC
InChIInChI=1S/C17H28ClNO2/c1-6-9-21-16-14(18)10-13(11-15(16)20-8-3)12-19-17(4,5)7-2/h10-11,19H,6-9,12H2,1-5H3
InChIKeyUZWDZZDMQCILOJ-UHFFFAOYSA-N
XLogP4.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]cyclopropanamine
CID 29226592
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]pentan-1-amine
CID 29226512
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-methylaniline
CID 126120424
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 17158474
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717186
2-[2-chloro-6-ethoxy-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]acetamide
CID 964295
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine
CID 17155612
1,5-dichloro-3-ethoxy-2-propoxybenzene
CID 125116590
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 17055417
(1S)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
CID 29226441
4-(3-chloro-5-ethoxy-4-propoxyphenyl)butan-2-amine
CID 83952634
2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol
CID 4715486

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-methylbutan-2-amine?
The IUPAC name of N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-methylbutan-2-amine (CID 29226721) is N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-methylbutan-2-amine.
What is the SMILES notation for N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-methylbutan-2-amine?
The canonical SMILES for N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-methylbutan-2-amine is CCCOc1c(Cl)cc(CNC(C)(C)CC)cc1OCC.
What is the InChIKey of N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-methylbutan-2-amine?
The InChIKey is UZWDZZDMQCILOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO2/c1-6-9-21-16-14(18)10-13(11-15(16)20-8-3)12-19-17(4,5)7-2/h10-11,19H,6-9,12H2,1-5H3.
What are the key properties of N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-methylbutan-2-amine?
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-methylbutan-2-amine has a molecular weight of 313.87 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-methylbutan-2-amine is sourced from PubChem (CID 29226721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).